6-chloro-2-(3-methylbutan-2-yl)-9H-carbazole;2-fluoro-4-(3-methylbutan-2-yl)-1-phenylbenzene;3-(3-methylbutan-2-yl)-5H-benzo[b][1]benzothiepin-6-one;7-(3-methylbutan-2-yl)-5H-chromeno[2,3-b]pyridine;1-(3-methylbutan-2-yl)-4-(2-methylpropyl)benzene;2-[4-(3-methylbutan-2-yl)phenyl]-3H-isoindol-1-one;2-[[4-(3-methylbutan-2-yl)phenyl]methyl]cyclopentan-1-one;(2E)-2-[[4-(3-methylbutan-2-yl)phenyl]methylidene]cyclohexan-1-one;8-methyl-3-(3-methylbutan-2-yl)-6H-benzo[b][1]benzoxepin-5-one

C159H191ClFN3O7S — CID 160602502

IUPAC6-chloro-2-(3-methylbutan-2-yl)-9H-carbazole;2-fluoro-4-(3-methylbutan-2-yl)-1-phenylbenzene;3-(3-methylbutan-2-yl)-5H-benzo[b][1]benzothiepin-6-one;7-(3-methylbutan-2-yl)-5H-chromeno[2,3-b]pyridine;1-(3-methylbutan-2-yl)-4-(2-methylpropyl)benzene;2-[4-(3-methylbutan-2-yl)phenyl]-3H-isoindol-1-one;2-[[4-(3-methylbutan-2-yl)phenyl]methyl]cyclopentan-1-one;(2E)-2-[[4-(3-methylbutan-2-yl)phenyl]methylidene]cyclohexan-1-one;8-methyl-3-(3-methylbutan-2-yl)-6H-benzo[b][1]benzoxepin-5-one
SMILESCC(C)C(C)c1ccc(-c2ccccc2)c(F)c1.CC(C)C(C)c1ccc(/C=C2\CCCCC2=O)cc1.CC(C)C(C)c1ccc(CC2CCCC2=O)cc1.CC(C)C(C)c1ccc(N2Cc3ccccc3C2=O)cc1.CC(C)C(C)c1ccc2c(c1)CC(=O)c1ccccc1S2.CC(C)C(C)c1ccc2c(c1)Cc1cccnc1O2.CC(C)C(C)c1ccc2c(c1)[nH]c1ccc(Cl)cc12.CC(C)Cc1ccc(C(C)C(C)C)cc1.Cc1ccc2c(c1)CC(=O)c1cc(C(C)C(C)C)ccc1O2
InChIInChI=1S/C20H22O2.C19H21NO.C19H20OS.C18H24O.C17H18ClN.C17H19F.C17H19NO.C17H24O.C15H24/c1-12(2)14(4)15-6-8-20-17(10-15)18(21)11-16-9-13(3)5-7-19(16)22-20;1-13(2)14(3)15-8-10-17(11-9-15)20-12-16-6-4-5-7-18(16)19(20)21;1-12(2)13(3)14-8-9-18-15(10-14)11-17(20)16-6-4-5-7-19(16)21-18;1-13(2)14(3)16-10-8-15(9-11-16)12-17-6-4-5-7-18(17)19;1-10(2)11(3)12-4-6-14-15-9-13(18)5-7-16(15)19-17(14)8-12;1-12(2)13(3)15-9-10-16(17(18)11-15)14-7-5-4-6-8-14;1-11(2)12(3)13-6-7-16-15(9-13)10-14-5-4-8-18-17(14)19-16;1-12(2)13(3)15-9-7-14(8-10-15)11-16-5-4-6-17(16)18;1-11(2)10-14-6-8-15(9-7-14)13(5)12(3)4/h5-10,12,14H,11H2,1-4H3;4-11,13-14H,12H2,1-3H3;4-10,12-13H,11H2,1-3H3;8-14H,4-7H2,1-3H3;4-11,19H,1-3H3;4-13H,1-3H3;4-9,11-12H,10H2,1-3H3;7-10,12-13,16H,4-6,11H2,1-3H3;6-9,11-13H,10H2,1-5H3/b;;;17-12+;;;;;
InChIKeyRELSUINKYGFRKW-KHGJRICBSA-N
MW2342.81 g/mol
LogP44.73
Rot. Bonds25

About 6-chloro-2-(3-methylbutan-2-yl)-9H-carbazole;2-fluoro-4-(3-methylbutan-2-yl)-1-phenylbenzene;3-(3-methylbutan-2-yl)-5H-benzo[b][1]benzothiepin-6-one;7-(3-methylbutan-2-yl)-5H-chromeno[2,3-b]pyridine;1-(3-methylbutan-2-yl)-4-(2-methylpropyl)benzene;2-[4-(3-methylbutan-2-yl)phenyl]-3H-isoindol-1-one;2-[[4-(3-methylbutan-2-yl)phenyl]methyl]cyclopentan-1-one;(2E)-2-[[4-(3-methylbutan-2-yl)phenyl]methylidene]cyclohexan-1-one;8-methyl-3-(3-methylbutan-2-yl)-6H-benzo[b][1]benzoxepin-5-one

6-chloro-2-(3-methylbutan-2-yl)-9H-carbazole;2-fluoro-4-(3-methylbutan-2-yl)-1-phenylbenzene;3-(3-methylbutan-2-yl)-5H-benzo[b][1]benzothiepin-6-one;7-(3-methylbutan-2-yl)-5H-chromeno[2,3-b]pyridine;1-(3-methylbutan-2-yl)-4-(2-methylpropyl)benzene;2-[4-(3-methylbutan-2-yl)phenyl]-3H-isoindol-1-one;2-[[4-(3-methylbutan-2-yl)phenyl]methyl]cyclopentan-1-one;(2E)-2-[[4-(3-methylbutan-2-yl)phenyl]methylidene]cyclohexan-1-one;8-methyl-3-(3-methylbutan-2-yl)-6H-benzo[b][1]benzoxepin-5-one (PubChem CID 160602502) has the molecular formula C159H191ClFN3O7S and a molecular weight of 2342.81 g/mol. Its IUPAC name is 6-chloro-2-(3-methylbutan-2-yl)-9H-carbazole;2-fluoro-4-(3-methylbutan-2-yl)-1-phenylbenzene;3-(3-methylbutan-2-yl)-5H-benzo[b][1]benzothiepin-6-one;7-(3-methylbutan-2-yl)-5H-chromeno[2,3-b]pyridine;1-(3-methylbutan-2-yl)-4-(2-methylpropyl)benzene;2-[4-(3-methylbutan-2-yl)phenyl]-3H-isoindol-1-one;2-[[4-(3-methylbutan-2-yl)phenyl]methyl]cyclopentan-1-one;(2E)-2-[[4-(3-methylbutan-2-yl)phenyl]methylidene]cyclohexan-1-one;8-methyl-3-(3-methylbutan-2-yl)-6H-benzo[b][1]benzoxepin-5-one.

Molecular Properties

Compound Name6-chloro-2-(3-methylbutan-2-yl)-9H-carbazole;2-fluoro-4-(3-methylbutan-2-yl)-1-phenylbenzene;3-(3-methylbutan-2-yl)-5H-benzo[b][1]benzothiepin-6-one;7-(3-methylbutan-2-yl)-5H-chromeno[2,3-b]pyridine;1-(3-methylbutan-2-yl)-4-(2-methylpropyl)benzene;2-[4-(3-methylbutan-2-yl)phenyl]-3H-isoindol-1-one;2-[[4-(3-methylbutan-2-yl)phenyl]methyl]cyclopentan-1-one;(2E)-2-[[4-(3-methylbutan-2-yl)phenyl]methylidene]cyclohexan-1-one;8-methyl-3-(3-methylbutan-2-yl)-6H-benzo[b][1]benzoxepin-5-one
PubChem CID160602502
Molecular FormulaC159H191ClFN3O7S
Molecular Weight2342.81 g/mol
Exact Mass2340.41
IUPAC Name6-chloro-2-(3-methylbutan-2-yl)-9H-carbazole;2-fluoro-4-(3-methylbutan-2-yl)-1-phenylbenzene;3-(3-methylbutan-2-yl)-5H-benzo[b][1]benzothiepin-6-one;7-(3-methylbutan-2-yl)-5H-chromeno[2,3-b]pyridine;1-(3-methylbutan-2-yl)-4-(2-methylpropyl)benzene;2-[4-(3-methylbutan-2-yl)phenyl]-3H-isoindol-1-one;2-[[4-(3-methylbutan-2-yl)phenyl]methyl]cyclopentan-1-one;(2E)-2-[[4-(3-methylbutan-2-yl)phenyl]methylidene]cyclohexan-1-one;8-methyl-3-(3-methylbutan-2-yl)-6H-benzo[b][1]benzoxepin-5-one
SMILESCC(C)C(C)c1ccc(-c2ccccc2)c(F)c1.CC(C)C(C)c1ccc(/C=C2\CCCCC2=O)cc1.CC(C)C(C)c1ccc(CC2CCCC2=O)cc1.CC(C)C(C)c1ccc(N2Cc3ccccc3C2=O)cc1.CC(C)C(C)c1ccc2c(c1)CC(=O)c1ccccc1S2.CC(C)C(C)c1ccc2c(c1)Cc1cccnc1O2.CC(C)C(C)c1ccc2c(c1)[nH]c1ccc(Cl)cc12.CC(C)Cc1ccc(C(C)C(C)C)cc1.Cc1ccc2c(c1)CC(=O)c1cc(C(C)C(C)C)ccc1O2
InChIInChI=1S/C20H22O2.C19H21NO.C19H20OS.C18H24O.C17H18ClN.C17H19F.C17H19NO.C17H24O.C15H24/c1-12(2)14(4)15-6-8-20-17(10-15)18(21)11-16-9-13(3)5-7-19(16)22-20;1-13(2)14(3)15-8-10-17(11-9-15)20-12-16-6-4-5-7-18(16)19(20)21;1-12(2)13(3)14-8-9-18-15(10-14)11-17(20)16-6-4-5-7-19(16)21-18;1-13(2)14(3)16-10-8-15(9-11-16)12-17-6-4-5-7-18(17)19;1-10(2)11(3)12-4-6-14-15-9-13(18)5-7-16(15)19-17(14)8-12;1-12(2)13(3)15-9-10-16(17(18)11-15)14-7-5-4-6-8-14;1-11(2)12(3)13-6-7-16-15(9-13)10-14-5-4-8-18-17(14)19-16;1-12(2)13(3)15-9-7-14(8-10-15)11-16-5-4-6-17(16)18;1-11(2)10-14-6-8-15(9-7-14)13(5)12(3)4/h5-10,12,14H,11H2,1-4H3;4-11,13-14H,12H2,1-3H3;4-10,12-13H,11H2,1-3H3;8-14H,4-7H2,1-3H3;4-11,19H,1-3H3;4-13H,1-3H3;4-9,11-12H,10H2,1-3H3;7-10,12-13,16H,4-6,11H2,1-3H3;6-9,11-13H,10H2,1-5H3/b;;;17-12+;;;;;
InChIKeyRELSUINKYGFRKW-KHGJRICBSA-N
XLogP44.73
TPSA135.73 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds25
Heavy Atoms172
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002342.81
LogP ≤ 544.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 6-chloro-2-(3-methylbutan-2-yl)-9H-carbazole;2-fluoro-4-(3-methylbutan-2-yl)-1-phenylbenzene;3-(3-methylbutan-2-yl)-5H-benzo[b][1]benzothiepin-6-one;7-(3-methylbutan-2-yl)-5H-chromeno[2,3-b]pyridine;1-(3-methylbutan-2-yl)-4-(2-methylpropyl)benzene;2-[4-(3-methylbutan-2-yl)phenyl]-3H-isoindol-1-one;2-[[4-(3-methylbutan-2-yl)phenyl]methyl]cyclopentan-1-one;(2E)-2-[[4-(3-methylbutan-2-yl)phenyl]methylidene]cyclohexan-1-one;8-methyl-3-(3-methylbutan-2-yl)-6H-benzo[b][1]benzoxepin-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-(3-methylbutan-2-yl)-9H-carbazole;2-fluoro-4-(3-methylbutan-2-yl)-1-phenylbenzene;3-(3-methylbutan-2-yl)-5H-benzo[b][1]benzothiepin-6-one;7-(3-methylbutan-2-yl)-5H-chromeno[2,3-b]pyridine;1-(3-methylbutan-2-yl)-4-(2-methylpropyl)benzene;2-[4-(3-methylbutan-2-yl)phenyl]-3H-isoindol-1-one;2-[[4-(3-methylbutan-2-yl)phenyl]methyl]cyclopentan-1-one;(2E)-2-[[4-(3-methylbutan-2-yl)phenyl]methylidene]cyclohexan-1-one;8-methyl-3-(3-methylbutan-2-yl)-6H-benzo[b][1]benzoxepin-5-one?
The IUPAC name of 6-chloro-2-(3-methylbutan-2-yl)-9H-carbazole;2-fluoro-4-(3-methylbutan-2-yl)-1-phenylbenzene;3-(3-methylbutan-2-yl)-5H-benzo[b][1]benzothiepin-6-one;7-(3-methylbutan-2-yl)-5H-chromeno[2,3-b]pyridine;1-(3-methylbutan-2-yl)-4-(2-methylpropyl)benzene;2-[4-(3-methylbutan-2-yl)phenyl]-3H-isoindol-1-one;2-[[4-(3-methylbutan-2-yl)phenyl]methyl]cyclopentan-1-one;(2E)-2-[[4-(3-methylbutan-2-yl)phenyl]methylidene]cyclohexan-1-one;8-methyl-3-(3-methylbutan-2-yl)-6H-benzo[b][1]benzoxepin-5-one (CID 160602502) is 6-chloro-2-(3-methylbutan-2-yl)-9H-carbazole;2-fluoro-4-(3-methylbutan-2-yl)-1-phenylbenzene;3-(3-methylbutan-2-yl)-5H-benzo[b][1]benzothiepin-6-one;7-(3-methylbutan-2-yl)-5H-chromeno[2,3-b]pyridine;1-(3-methylbutan-2-yl)-4-(2-methylpropyl)benzene;2-[4-(3-methylbutan-2-yl)phenyl]-3H-isoindol-1-one;2-[[4-(3-methylbutan-2-yl)phenyl]methyl]cyclopentan-1-one;(2E)-2-[[4-(3-methylbutan-2-yl)phenyl]methylidene]cyclohexan-1-one;8-methyl-3-(3-methylbutan-2-yl)-6H-benzo[b][1]benzoxepin-5-one.
What is the SMILES notation for 6-chloro-2-(3-methylbutan-2-yl)-9H-carbazole;2-fluoro-4-(3-methylbutan-2-yl)-1-phenylbenzene;3-(3-methylbutan-2-yl)-5H-benzo[b][1]benzothiepin-6-one;7-(3-methylbutan-2-yl)-5H-chromeno[2,3-b]pyridine;1-(3-methylbutan-2-yl)-4-(2-methylpropyl)benzene;2-[4-(3-methylbutan-2-yl)phenyl]-3H-isoindol-1-one;2-[[4-(3-methylbutan-2-yl)phenyl]methyl]cyclopentan-1-one;(2E)-2-[[4-(3-methylbutan-2-yl)phenyl]methylidene]cyclohexan-1-one;8-methyl-3-(3-methylbutan-2-yl)-6H-benzo[b][1]benzoxepin-5-one?
The canonical SMILES for 6-chloro-2-(3-methylbutan-2-yl)-9H-carbazole;2-fluoro-4-(3-methylbutan-2-yl)-1-phenylbenzene;3-(3-methylbutan-2-yl)-5H-benzo[b][1]benzothiepin-6-one;7-(3-methylbutan-2-yl)-5H-chromeno[2,3-b]pyridine;1-(3-methylbutan-2-yl)-4-(2-methylpropyl)benzene;2-[4-(3-methylbutan-2-yl)phenyl]-3H-isoindol-1-one;2-[[4-(3-methylbutan-2-yl)phenyl]methyl]cyclopentan-1-one;(2E)-2-[[4-(3-methylbutan-2-yl)phenyl]methylidene]cyclohexan-1-one;8-methyl-3-(3-methylbutan-2-yl)-6H-benzo[b][1]benzoxepin-5-one is CC(C)C(C)c1ccc(-c2ccccc2)c(F)c1.CC(C)C(C)c1ccc(/C=C2\CCCCC2=O)cc1.CC(C)C(C)c1ccc(CC2CCCC2=O)cc1.CC(C)C(C)c1ccc(N2Cc3ccccc3C2=O)cc1.CC(C)C(C)c1ccc2c(c1)CC(=O)c1ccccc1S2.CC(C)C(C)c1ccc2c(c1)Cc1cccnc1O2.CC(C)C(C)c1ccc2c(c1)[nH]c1ccc(Cl)cc12.CC(C)Cc1ccc(C(C)C(C)C)cc1.Cc1ccc2c(c1)CC(=O)c1cc(C(C)C(C)C)ccc1O2.
What is the InChIKey of 6-chloro-2-(3-methylbutan-2-yl)-9H-carbazole;2-fluoro-4-(3-methylbutan-2-yl)-1-phenylbenzene;3-(3-methylbutan-2-yl)-5H-benzo[b][1]benzothiepin-6-one;7-(3-methylbutan-2-yl)-5H-chromeno[2,3-b]pyridine;1-(3-methylbutan-2-yl)-4-(2-methylpropyl)benzene;2-[4-(3-methylbutan-2-yl)phenyl]-3H-isoindol-1-one;2-[[4-(3-methylbutan-2-yl)phenyl]methyl]cyclopentan-1-one;(2E)-2-[[4-(3-methylbutan-2-yl)phenyl]methylidene]cyclohexan-1-one;8-methyl-3-(3-methylbutan-2-yl)-6H-benzo[b][1]benzoxepin-5-one?
The InChIKey is RELSUINKYGFRKW-KHGJRICBSA-N. The full InChI is InChI=1S/C20H22O2.C19H21NO.C19H20OS.C18H24O.C17H18ClN.C17H19F.C17H19NO.C17H24O.C15H24/c1-12(2)14(4)15-6-8-20-17(10-15)18(21)11-16-9-13(3)5-7-19(16)22-20;1-13(2)14(3)15-8-10-17(11-9-15)20-12-16-6-4-5-7-18(16)19(20)21;1-12(2)13(3)14-8-9-18-15(10-14)11-17(20)16-6-4-5-7-19(16)21-18;1-13(2)14(3)16-10-8-15(9-11-16)12-17-6-4-5-7-18(17)19;1-10(2)11(3)12-4-6-14-15-9-13(18)5-7-16(15)19-17(14)8-12;1-12(2)13(3)15-9-10-16(17(18)11-15)14-7-5-4-6-8-14;1-11(2)12(3)13-6-7-16-15(9-13)10-14-5-4-8-18-17(14)19-16;1-12(2)13(3)15-9-7-14(8-10-15)11-16-5-4-6-17(16)18;1-11(2)10-14-6-8-15(9-7-14)13(5)12(3)4/h5-10,12,14H,11H2,1-4H3;4-11,13-14H,12H2,1-3H3;4-10,12-13H,11H2,1-3H3;8-14H,4-7H2,1-3H3;4-11,19H,1-3H3;4-13H,1-3H3;4-9,11-12H,10H2,1-3H3;7-10,12-13,16H,4-6,11H2,1-3H3;6-9,11-13H,10H2,1-5H3/b;;;17-12+;;;;;.
What are the key properties of 6-chloro-2-(3-methylbutan-2-yl)-9H-carbazole;2-fluoro-4-(3-methylbutan-2-yl)-1-phenylbenzene;3-(3-methylbutan-2-yl)-5H-benzo[b][1]benzothiepin-6-one;7-(3-methylbutan-2-yl)-5H-chromeno[2,3-b]pyridine;1-(3-methylbutan-2-yl)-4-(2-methylpropyl)benzene;2-[4-(3-methylbutan-2-yl)phenyl]-3H-isoindol-1-one;2-[[4-(3-methylbutan-2-yl)phenyl]methyl]cyclopentan-1-one;(2E)-2-[[4-(3-methylbutan-2-yl)phenyl]methylidene]cyclohexan-1-one;8-methyl-3-(3-methylbutan-2-yl)-6H-benzo[b][1]benzoxepin-5-one?
6-chloro-2-(3-methylbutan-2-yl)-9H-carbazole;2-fluoro-4-(3-methylbutan-2-yl)-1-phenylbenzene;3-(3-methylbutan-2-yl)-5H-benzo[b][1]benzothiepin-6-one;7-(3-methylbutan-2-yl)-5H-chromeno[2,3-b]pyridine;1-(3-methylbutan-2-yl)-4-(2-methylpropyl)benzene;2-[4-(3-methylbutan-2-yl)phenyl]-3H-isoindol-1-one;2-[[4-(3-methylbutan-2-yl)phenyl]methyl]cyclopentan-1-one;(2E)-2-[[4-(3-methylbutan-2-yl)phenyl]methylidene]cyclohexan-1-one;8-methyl-3-(3-methylbutan-2-yl)-6H-benzo[b][1]benzoxepin-5-one has a molecular weight of 2342.81 g/mol, XLogP of 44.73, 25 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-(3-methylbutan-2-yl)-9H-carbazole;2-fluoro-4-(3-methylbutan-2-yl)-1-phenylbenzene;3-(3-methylbutan-2-yl)-5H-benzo[b][1]benzothiepin-6-one;7-(3-methylbutan-2-yl)-5H-chromeno[2,3-b]pyridine;1-(3-methylbutan-2-yl)-4-(2-methylpropyl)benzene;2-[4-(3-methylbutan-2-yl)phenyl]-3H-isoindol-1-one;2-[[4-(3-methylbutan-2-yl)phenyl]methyl]cyclopentan-1-one;(2E)-2-[[4-(3-methylbutan-2-yl)phenyl]methylidene]cyclohexan-1-one;8-methyl-3-(3-methylbutan-2-yl)-6H-benzo[b][1]benzoxepin-5-one is sourced from PubChem (CID 160602502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).