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

C27H18FN3O3S — CID 23944695

IUPAC14-[(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
SMILESO=c1c(=Cc2ccc(F)cc2)sc2n1C(c1cccc([N+](=O)[O-])c1)C1=C(N=2)c2ccccc2CC1
InChIInChI=1S/C27H18FN3O3S/c28-19-11-8-16(9-12-19)14-23-26(32)30-25(18-5-3-6-20(15-18)31(33)34)22-13-10-17-4-1-2-7-21(17)24(22)29-27(30)35-23/h1-9,11-12,14-15,25H,10,13H2
InChIKeyPMUHOSSCZYJFDH-UHFFFAOYSA-N
MW483.52 g/mol
LogP4.37
Rot. Bonds3

About 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

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 (PubChem CID 23944695) has the molecular formula C27H18FN3O3S and a molecular weight of 483.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name14-[(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
PubChem CID23944695
Molecular FormulaC27H18FN3O3S
Molecular Weight483.52 g/mol
Exact Mass483.11
IUPAC Name14-[(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
SMILESO=c1c(=Cc2ccc(F)cc2)sc2n1C(c1cccc([N+](=O)[O-])c1)C1=C(N=2)c2ccccc2CC1
InChIInChI=1S/C27H18FN3O3S/c28-19-11-8-16(9-12-19)14-23-26(32)30-25(18-5-3-6-20(15-18)31(33)34)22-13-10-17-4-1-2-7-21(17)24(22)29-27(30)35-23/h1-9,11-12,14-15,25H,10,13H2
InChIKeyPMUHOSSCZYJFDH-UHFFFAOYSA-N
XLogP4.37
TPSA77.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.52
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

(11R,14E)-14-[(3-bromo-4-methylphenyl)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 124631067
(11S,14Z)-14-[(3,5-dichloro-4-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 2720656
(11R,14Z)-14-[(3,5-dichloro-4-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 2720658
11-(3-nitrophenyl)-14-[(4-prop-2-ynoxyphenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 23774661
(11S,14E)-14-[(2,3-dichlorophenyl)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 124531400
(11S,14E)-14-[(4-hydroxy-3-methoxyphenyl)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 124631283
(11S,14E)-14-[(4-ethoxy-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 124600198
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
4-[[11-(3-fluorophenyl)-13-oxo-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-14-ylidene]methyl]benzoic acid
CID 3959811
(11R,14Z)-11-(3,4-dimethoxyphenyl)-14-[(4-fluorophenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 124631269
(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
11-(3,4-dimethoxyphenyl)-14-[(3-nitrophenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 23916727

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=c1c(=Cc2ccc(F)cc2)sc2n1C(c1cccc([N+](=O)[O-])c1)C1=C(N=2)c2ccccc2CC1.
What is the InChIKey of 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?
The InChIKey is PMUHOSSCZYJFDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18FN3O3S/c28-19-11-8-16(9-12-19)14-23-26(32)30-25(18-5-3-6-20(15-18)31(33)34)22-13-10-17-4-1-2-7-21(17)24(22)29-27(30)35-23/h1-9,11-12,14-15,25H,10,13H2.
What are the key properties of 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?
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 has a molecular weight of 483.52 g/mol, XLogP of 4.37, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 23944695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).