bis(2-benzyl-6-fluoro-4,9-dihydro-3H-pyrido[3,4-b]indole-1-thione);bis(2-benzyl-6-fluoro-4,9-dihydro-3H-pyrido[3,4-b]indol-1-one);bis(tert-butyl 2-(2-benzyl-6-fluoro-1-sulfanylidene-3,4-dihydropyrido[3,4-b]indol-9-yl)acetate);bis(6-fluoro-4,9-dihydro-3H-pyrano[3,4-b]indol-1-one);3-[(4-fluorophenyl)methylimino]oxan-2-one

C154H138F9N15O12S4 — CID 158637935

IUPACbis(2-benzyl-6-fluoro-4,9-dihydro-3H-pyrido[3,4-b]indole-1-thione);bis(2-benzyl-6-fluoro-4,9-dihydro-3H-pyrido[3,4-b]indol-1-one);bis(tert-butyl 2-(2-benzyl-6-fluoro-1-sulfanylidene-3,4-dihydropyrido[3,4-b]indol-9-yl)acetate);bis(6-fluoro-4,9-dihydro-3H-pyrano[3,4-b]indol-1-one);3-[(4-fluorophenyl)methylimino]oxan-2-one
SMILESCC(C)(C)OC(=O)Cn1c2c(c3cc(F)ccc31)CCN(Cc1ccccc1)C2=S.CC(C)(C)OC(=O)Cn1c2c(c3cc(F)ccc31)CCN(Cc1ccccc1)C2=S.Fc1ccc2[nH]c3c(c2c1)CCN(Cc1ccccc1)C3=S.Fc1ccc2[nH]c3c(c2c1)CCN(Cc1ccccc1)C3=S.O=C1OCCC/C1=N\Cc1ccc(F)cc1.O=C1OCCc2c1[nH]c1ccc(F)cc21.O=C1OCCc2c1[nH]c1ccc(F)cc21.O=C1c2[nH]c3ccc(F)cc3c2CCN1Cc1ccccc1.O=C1c2[nH]c3ccc(F)cc3c2CCN1Cc1ccccc1
InChIInChI=1S/2C24H25FN2O2S.2C18H15FN2O.2C18H15FN2S.C12H12FNO2.2C11H8FNO2/c2*1-24(2,3)29-21(28)15-27-20-10-9-17(25)13-19(20)18-11-12-26(23(30)22(18)27)14-16-7-5-4-6-8-16;4*19-13-6-7-16-15(10-13)14-8-9-21(18(22)17(14)20-16)11-12-4-2-1-3-5-12;13-10-5-3-9(4-6-10)8-14-11-2-1-7-16-12(11)15;2*12-6-1-2-9-8(5-6)7-3-4-15-11(14)10(7)13-9/h2*4-10,13H,11-12,14-15H2,1-3H3;4*1-7,10,20H,8-9,11H2;3-6H,1-2,7-8H2;2*1-2,5,13H,3-4H2/b;;;;;;14-11+;;
InChIKeyHZZUHJBYXHIFJM-IVCZMARISA-N
MW2690.14 g/mol
LogP30.95
Rot. Bonds18

About bis(2-benzyl-6-fluoro-4,9-dihydro-3H-pyrido[3,4-b]indole-1-thione);bis(2-benzyl-6-fluoro-4,9-dihydro-3H-pyrido[3,4-b]indol-1-one);bis(tert-butyl 2-(2-benzyl-6-fluoro-1-sulfanylidene-3,4-dihydropyrido[3,4-b]indol-9-yl)acetate);bis(6-fluoro-4,9-dihydro-3H-pyrano[3,4-b]indol-1-one);3-[(4-fluorophenyl)methylimino]oxan-2-one

bis(2-benzyl-6-fluoro-4,9-dihydro-3H-pyrido[3,4-b]indole-1-thione);bis(2-benzyl-6-fluoro-4,9-dihydro-3H-pyrido[3,4-b]indol-1-one);bis(tert-butyl 2-(2-benzyl-6-fluoro-1-sulfanylidene-3,4-dihydropyrido[3,4-b]indol-9-yl)acetate);bis(6-fluoro-4,9-dihydro-3H-pyrano[3,4-b]indol-1-one);3-[(4-fluorophenyl)methylimino]oxan-2-one (PubChem CID 158637935) has the molecular formula C154H138F9N15O12S4 and a molecular weight of 2690.14 g/mol. Its IUPAC name is bis(2-benzyl-6-fluoro-4,9-dihydro-3H-pyrido[3,4-b]indole-1-thione);bis(2-benzyl-6-fluoro-4,9-dihydro-3H-pyrido[3,4-b]indol-1-one);bis(tert-butyl 2-(2-benzyl-6-fluoro-1-sulfanylidene-3,4-dihydropyrido[3,4-b]indol-9-yl)acetate);bis(6-fluoro-4,9-dihydro-3H-pyrano[3,4-b]indol-1-one);3-[(4-fluorophenyl)methylimino]oxan-2-one.

Molecular Properties

Compound Namebis(2-benzyl-6-fluoro-4,9-dihydro-3H-pyrido[3,4-b]indole-1-thione);bis(2-benzyl-6-fluoro-4,9-dihydro-3H-pyrido[3,4-b]indol-1-one);bis(tert-butyl 2-(2-benzyl-6-fluoro-1-sulfanylidene-3,4-dihydropyrido[3,4-b]indol-9-yl)acetate);bis(6-fluoro-4,9-dihydro-3H-pyrano[3,4-b]indol-1-one);3-[(4-fluorophenyl)methylimino]oxan-2-one
PubChem CID158637935
Molecular FormulaC154H138F9N15O12S4
Molecular Weight2690.14 g/mol
Exact Mass2687.94
IUPAC Namebis(2-benzyl-6-fluoro-4,9-dihydro-3H-pyrido[3,4-b]indole-1-thione);bis(2-benzyl-6-fluoro-4,9-dihydro-3H-pyrido[3,4-b]indol-1-one);bis(tert-butyl 2-(2-benzyl-6-fluoro-1-sulfanylidene-3,4-dihydropyrido[3,4-b]indol-9-yl)acetate);bis(6-fluoro-4,9-dihydro-3H-pyrano[3,4-b]indol-1-one);3-[(4-fluorophenyl)methylimino]oxan-2-one
SMILESCC(C)(C)OC(=O)Cn1c2c(c3cc(F)ccc31)CCN(Cc1ccccc1)C2=S.CC(C)(C)OC(=O)Cn1c2c(c3cc(F)ccc31)CCN(Cc1ccccc1)C2=S.Fc1ccc2[nH]c3c(c2c1)CCN(Cc1ccccc1)C3=S.Fc1ccc2[nH]c3c(c2c1)CCN(Cc1ccccc1)C3=S.O=C1OCCC/C1=N\Cc1ccc(F)cc1.O=C1OCCc2c1[nH]c1ccc(F)cc21.O=C1OCCc2c1[nH]c1ccc(F)cc21.O=C1c2[nH]c3ccc(F)cc3c2CCN1Cc1ccccc1.O=C1c2[nH]c3ccc(F)cc3c2CCN1Cc1ccccc1
InChIInChI=1S/2C24H25FN2O2S.2C18H15FN2O.2C18H15FN2S.C12H12FNO2.2C11H8FNO2/c2*1-24(2,3)29-21(28)15-27-20-10-9-17(25)13-19(20)18-11-12-26(23(30)22(18)27)14-16-7-5-4-6-8-16;4*19-13-6-7-16-15(10-13)14-8-9-21(18(22)17(14)20-16)11-12-4-2-1-3-5-12;13-10-5-3-9(4-6-10)8-14-11-2-1-7-16-12(11)15;2*12-6-1-2-9-8(5-6)7-3-4-15-11(14)10(7)13-9/h2*4-10,13H,11-12,14-15H2,1-3H3;4*1-7,10,20H,8-9,11H2;3-6H,1-2,7-8H2;2*1-2,5,13H,3-4H2/b;;;;;;14-11+;;
InChIKeyHZZUHJBYXHIFJM-IVCZMARISA-N
XLogP30.95
TPSA302.04 Ų
H-Bond Donors6
H-Bond Acceptors19
Rotatable Bonds18
Heavy Atoms194
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002690.14
LogP ≤ 530.95
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze bis(2-benzyl-6-fluoro-4,9-dihydro-3H-pyrido[3,4-b]indole-1-thione);bis(2-benzyl-6-fluoro-4,9-dihydro-3H-pyrido[3,4-b]indol-1-one);bis(tert-butyl 2-(2-benzyl-6-fluoro-1-sulfanylidene-3,4-dihydropyrido[3,4-b]indol-9-yl)acetate);bis(6-fluoro-4,9-dihydro-3H-pyrano[3,4-b]indol-1-one);3-[(4-fluorophenyl)methylimino]oxan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of bis(2-benzyl-6-fluoro-4,9-dihydro-3H-pyrido[3,4-b]indole-1-thione);bis(2-benzyl-6-fluoro-4,9-dihydro-3H-pyrido[3,4-b]indol-1-one);bis(tert-butyl 2-(2-benzyl-6-fluoro-1-sulfanylidene-3,4-dihydropyrido[3,4-b]indol-9-yl)acetate);bis(6-fluoro-4,9-dihydro-3H-pyrano[3,4-b]indol-1-one);3-[(4-fluorophenyl)methylimino]oxan-2-one?
The IUPAC name of bis(2-benzyl-6-fluoro-4,9-dihydro-3H-pyrido[3,4-b]indole-1-thione);bis(2-benzyl-6-fluoro-4,9-dihydro-3H-pyrido[3,4-b]indol-1-one);bis(tert-butyl 2-(2-benzyl-6-fluoro-1-sulfanylidene-3,4-dihydropyrido[3,4-b]indol-9-yl)acetate);bis(6-fluoro-4,9-dihydro-3H-pyrano[3,4-b]indol-1-one);3-[(4-fluorophenyl)methylimino]oxan-2-one (CID 158637935) is bis(2-benzyl-6-fluoro-4,9-dihydro-3H-pyrido[3,4-b]indole-1-thione);bis(2-benzyl-6-fluoro-4,9-dihydro-3H-pyrido[3,4-b]indol-1-one);bis(tert-butyl 2-(2-benzyl-6-fluoro-1-sulfanylidene-3,4-dihydropyrido[3,4-b]indol-9-yl)acetate);bis(6-fluoro-4,9-dihydro-3H-pyrano[3,4-b]indol-1-one);3-[(4-fluorophenyl)methylimino]oxan-2-one.
What is the SMILES notation for bis(2-benzyl-6-fluoro-4,9-dihydro-3H-pyrido[3,4-b]indole-1-thione);bis(2-benzyl-6-fluoro-4,9-dihydro-3H-pyrido[3,4-b]indol-1-one);bis(tert-butyl 2-(2-benzyl-6-fluoro-1-sulfanylidene-3,4-dihydropyrido[3,4-b]indol-9-yl)acetate);bis(6-fluoro-4,9-dihydro-3H-pyrano[3,4-b]indol-1-one);3-[(4-fluorophenyl)methylimino]oxan-2-one?
The canonical SMILES for bis(2-benzyl-6-fluoro-4,9-dihydro-3H-pyrido[3,4-b]indole-1-thione);bis(2-benzyl-6-fluoro-4,9-dihydro-3H-pyrido[3,4-b]indol-1-one);bis(tert-butyl 2-(2-benzyl-6-fluoro-1-sulfanylidene-3,4-dihydropyrido[3,4-b]indol-9-yl)acetate);bis(6-fluoro-4,9-dihydro-3H-pyrano[3,4-b]indol-1-one);3-[(4-fluorophenyl)methylimino]oxan-2-one is CC(C)(C)OC(=O)Cn1c2c(c3cc(F)ccc31)CCN(Cc1ccccc1)C2=S.CC(C)(C)OC(=O)Cn1c2c(c3cc(F)ccc31)CCN(Cc1ccccc1)C2=S.Fc1ccc2[nH]c3c(c2c1)CCN(Cc1ccccc1)C3=S.Fc1ccc2[nH]c3c(c2c1)CCN(Cc1ccccc1)C3=S.O=C1OCCC/C1=N\Cc1ccc(F)cc1.O=C1OCCc2c1[nH]c1ccc(F)cc21.O=C1OCCc2c1[nH]c1ccc(F)cc21.O=C1c2[nH]c3ccc(F)cc3c2CCN1Cc1ccccc1.O=C1c2[nH]c3ccc(F)cc3c2CCN1Cc1ccccc1.
What is the InChIKey of bis(2-benzyl-6-fluoro-4,9-dihydro-3H-pyrido[3,4-b]indole-1-thione);bis(2-benzyl-6-fluoro-4,9-dihydro-3H-pyrido[3,4-b]indol-1-one);bis(tert-butyl 2-(2-benzyl-6-fluoro-1-sulfanylidene-3,4-dihydropyrido[3,4-b]indol-9-yl)acetate);bis(6-fluoro-4,9-dihydro-3H-pyrano[3,4-b]indol-1-one);3-[(4-fluorophenyl)methylimino]oxan-2-one?
The InChIKey is HZZUHJBYXHIFJM-IVCZMARISA-N. The full InChI is InChI=1S/2C24H25FN2O2S.2C18H15FN2O.2C18H15FN2S.C12H12FNO2.2C11H8FNO2/c2*1-24(2,3)29-21(28)15-27-20-10-9-17(25)13-19(20)18-11-12-26(23(30)22(18)27)14-16-7-5-4-6-8-16;4*19-13-6-7-16-15(10-13)14-8-9-21(18(22)17(14)20-16)11-12-4-2-1-3-5-12;13-10-5-3-9(4-6-10)8-14-11-2-1-7-16-12(11)15;2*12-6-1-2-9-8(5-6)7-3-4-15-11(14)10(7)13-9/h2*4-10,13H,11-12,14-15H2,1-3H3;4*1-7,10,20H,8-9,11H2;3-6H,1-2,7-8H2;2*1-2,5,13H,3-4H2/b;;;;;;14-11+;;.
What are the key properties of bis(2-benzyl-6-fluoro-4,9-dihydro-3H-pyrido[3,4-b]indole-1-thione);bis(2-benzyl-6-fluoro-4,9-dihydro-3H-pyrido[3,4-b]indol-1-one);bis(tert-butyl 2-(2-benzyl-6-fluoro-1-sulfanylidene-3,4-dihydropyrido[3,4-b]indol-9-yl)acetate);bis(6-fluoro-4,9-dihydro-3H-pyrano[3,4-b]indol-1-one);3-[(4-fluorophenyl)methylimino]oxan-2-one?
bis(2-benzyl-6-fluoro-4,9-dihydro-3H-pyrido[3,4-b]indole-1-thione);bis(2-benzyl-6-fluoro-4,9-dihydro-3H-pyrido[3,4-b]indol-1-one);bis(tert-butyl 2-(2-benzyl-6-fluoro-1-sulfanylidene-3,4-dihydropyrido[3,4-b]indol-9-yl)acetate);bis(6-fluoro-4,9-dihydro-3H-pyrano[3,4-b]indol-1-one);3-[(4-fluorophenyl)methylimino]oxan-2-one has a molecular weight of 2690.14 g/mol, XLogP of 30.95, 18 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-benzyl-6-fluoro-4,9-dihydro-3H-pyrido[3,4-b]indole-1-thione);bis(2-benzyl-6-fluoro-4,9-dihydro-3H-pyrido[3,4-b]indol-1-one);bis(tert-butyl 2-(2-benzyl-6-fluoro-1-sulfanylidene-3,4-dihydropyrido[3,4-b]indol-9-yl)acetate);bis(6-fluoro-4,9-dihydro-3H-pyrano[3,4-b]indol-1-one);3-[(4-fluorophenyl)methylimino]oxan-2-one is sourced from PubChem (CID 158637935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).