14-[(3-bromo-2-hydroxy-5-nitrophenyl)methylidene]-11-(4-fluorophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one

C27H17BrFN3O4S — CID 4921641

IUPAC14-[(3-bromo-2-hydroxy-5-nitrophenyl)methylidene]-11-(4-fluorophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
SMILESO=c1c(=Cc2cc([N+](=O)[O-])cc(Br)c2O)sc2n1C(c1ccc(F)cc1)C1=C(N=2)c2ccccc2CC1
InChIInChI=1S/C27H17BrFN3O4S/c28-21-13-18(32(35)36)11-16(25(21)33)12-22-26(34)31-24(15-5-8-17(29)9-6-15)20-10-7-14-3-1-2-4-19(14)23(20)30-27(31)37-22/h1-6,8-9,11-13,24,33H,7,10H2
InChIKeyWFNZFVSTQKFNFU-UHFFFAOYSA-N
MW578.42 g/mol
LogP4.83
Rot. Bonds3

About 14-[(3-bromo-2-hydroxy-5-nitrophenyl)methylidene]-11-(4-fluorophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one

14-[(3-bromo-2-hydroxy-5-nitrophenyl)methylidene]-11-(4-fluorophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one (PubChem CID 4921641) has the molecular formula C27H17BrFN3O4S and a molecular weight of 578.42 g/mol. Its IUPAC name is 14-[(3-bromo-2-hydroxy-5-nitrophenyl)methylidene]-11-(4-fluorophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one.

Molecular Properties

Compound Name14-[(3-bromo-2-hydroxy-5-nitrophenyl)methylidene]-11-(4-fluorophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
PubChem CID4921641
Molecular FormulaC27H17BrFN3O4S
Molecular Weight578.42 g/mol
Exact Mass577.01
IUPAC Name14-[(3-bromo-2-hydroxy-5-nitrophenyl)methylidene]-11-(4-fluorophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
SMILESO=c1c(=Cc2cc([N+](=O)[O-])cc(Br)c2O)sc2n1C(c1ccc(F)cc1)C1=C(N=2)c2ccccc2CC1
InChIInChI=1S/C27H17BrFN3O4S/c28-21-13-18(32(35)36)11-16(25(21)33)12-22-26(34)31-24(15-5-8-17(29)9-6-15)20-10-7-14-3-1-2-4-19(14)23(20)30-27(31)37-22/h1-6,8-9,11-13,24,33H,7,10H2
InChIKeyWFNZFVSTQKFNFU-UHFFFAOYSA-N
XLogP4.83
TPSA97.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.42
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(11S,14Z)-14-[(3-bromo-2-hydroxy-5-nitrophenyl)methylidene]-11-(4-bromophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 124597258
(11R,14E)-14-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-11-(4-fluorophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 124603906
(11R,14E)-14-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-11-(3-nitrophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 99659491
(11R,14E)-14-[(5-bromo-2-hydroxy-3-iodophenyl)methylidene]-11-(4-fluorophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 124600641
14-[(4-fluorophenyl)methylidene]-11-(3-nitrophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 23944695
(14E)-14-[(2-hydroxy-3,5-diiodophenyl)methylidene]-11-(3-nitrophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 6057852
(11R,14Z)-14-[(5-bromo-2-hydroxyphenyl)methylidene]-11-(4-bromophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 124557514
(11S,14Z)-14-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-11-(4-fluorophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 124581450
(11S,14E)-11-(4-fluorophenyl)-14-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 124531160
11-(4-fluorophenyl)-14-[(3-nitro-4-pyrrolidin-1-ylphenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 4579162
(14E)-11-(4-chlorophenyl)-14-[(4-hydroxy-3,5-dinitrophenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 6027692
(11S,14E)-14-[[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-11-phenyl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 124597846

Frequently Asked Questions

What is the IUPAC name of 14-[(3-bromo-2-hydroxy-5-nitrophenyl)methylidene]-11-(4-fluorophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one?
The IUPAC name of 14-[(3-bromo-2-hydroxy-5-nitrophenyl)methylidene]-11-(4-fluorophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one (CID 4921641) is 14-[(3-bromo-2-hydroxy-5-nitrophenyl)methylidene]-11-(4-fluorophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one.
What is the SMILES notation for 14-[(3-bromo-2-hydroxy-5-nitrophenyl)methylidene]-11-(4-fluorophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one?
The canonical SMILES for 14-[(3-bromo-2-hydroxy-5-nitrophenyl)methylidene]-11-(4-fluorophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one is O=c1c(=Cc2cc([N+](=O)[O-])cc(Br)c2O)sc2n1C(c1ccc(F)cc1)C1=C(N=2)c2ccccc2CC1.
What is the InChIKey of 14-[(3-bromo-2-hydroxy-5-nitrophenyl)methylidene]-11-(4-fluorophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one?
The InChIKey is WFNZFVSTQKFNFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17BrFN3O4S/c28-21-13-18(32(35)36)11-16(25(21)33)12-22-26(34)31-24(15-5-8-17(29)9-6-15)20-10-7-14-3-1-2-4-19(14)23(20)30-27(31)37-22/h1-6,8-9,11-13,24,33H,7,10H2.
What are the key properties of 14-[(3-bromo-2-hydroxy-5-nitrophenyl)methylidene]-11-(4-fluorophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one?
14-[(3-bromo-2-hydroxy-5-nitrophenyl)methylidene]-11-(4-fluorophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one has a molecular weight of 578.42 g/mol, XLogP of 4.83, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 14-[(3-bromo-2-hydroxy-5-nitrophenyl)methylidene]-11-(4-fluorophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one is sourced from PubChem (CID 4921641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).