13-(3-chloro-4-fluorophenyl)-10-(2,3-dimethoxyphenyl)-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one

C27H21ClFN3O3S — CID 3576429

IUPAC13-(3-chloro-4-fluorophenyl)-10-(2,3-dimethoxyphenyl)-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one
SMILESCOc1cccc(C2c3[nH]c4ccccc4c3CC3C(=O)N(c4ccc(F)c(Cl)c4)C(=S)N32)c1OC
InChIInChI=1S/C27H21ClFN3O3S/c1-34-22-9-5-7-16(25(22)35-2)24-23-17(15-6-3-4-8-20(15)30-23)13-21-26(33)31(27(36)32(21)24)14-10-11-19(29)18(28)12-14/h3-12,21,24,30H,13H2,1-2H3
InChIKeyRFVHQPPQLBITQA-UHFFFAOYSA-N
MW522.00 g/mol
LogP5.63
Rot. Bonds4

About 13-(3-chloro-4-fluorophenyl)-10-(2,3-dimethoxyphenyl)-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one

13-(3-chloro-4-fluorophenyl)-10-(2,3-dimethoxyphenyl)-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one (PubChem CID 3576429) has the molecular formula C27H21ClFN3O3S and a molecular weight of 522.00 g/mol. Its IUPAC name is 13-(3-chloro-4-fluorophenyl)-10-(2,3-dimethoxyphenyl)-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one.

Molecular Properties

Compound Name13-(3-chloro-4-fluorophenyl)-10-(2,3-dimethoxyphenyl)-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one
PubChem CID3576429
Molecular FormulaC27H21ClFN3O3S
Molecular Weight522.00 g/mol
Exact Mass521.10
IUPAC Name13-(3-chloro-4-fluorophenyl)-10-(2,3-dimethoxyphenyl)-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one
SMILESCOc1cccc(C2c3[nH]c4ccccc4c3CC3C(=O)N(c4ccc(F)c(Cl)c4)C(=S)N32)c1OC
InChIInChI=1S/C27H21ClFN3O3S/c1-34-22-9-5-7-16(25(22)35-2)24-23-17(15-6-3-4-8-20(15)30-23)13-21-26(33)31(27(36)32(21)24)14-10-11-19(29)18(28)12-14/h3-12,21,24,30H,13H2,1-2H3
InChIKeyRFVHQPPQLBITQA-UHFFFAOYSA-N
XLogP5.63
TPSA57.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.00
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(10S,15R)-13-(3-chloro-4-fluorophenyl)-10-phenyl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one
CID 980389
(10R,15S)-10-(4-chlorophenyl)-13-(2-methoxyphenyl)-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one
CID 41301717
13-benzyl-10-(2-methoxyphenyl)-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one;13-(3-fluorophenyl)-10-(2-methoxyphenyl)-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one;10-(2-methoxyphenyl)-13-(2-methylphenyl)-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one;10-(2-methoxyphenyl)-13-(4-methylphenyl)-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one;bis(10-(2-methoxyphenyl)-13-phenyl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one)
CID 158250430
(10S,15R)-13-(4-chlorophenyl)-10-methyl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one
CID 51391755
methyl 4-[(10S,15R)-14-oxo-10-phenyl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzoate
CID 6567706
10-(3-chlorophenyl)-13-(2-methylphenyl)-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one
CID 59767076
(10S,15S)-13-tert-butyl-10-(2,4-dichlorophenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione
CID 50940682
(10S,15S)-10-(4-fluorophenyl)-13-methyl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one
CID 6962277
(10R,15S)-10-(4-fluorophenyl)-13-methyl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one
CID 6962276
(10S,15R)-10-methyl-13-phenyl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one
CID 905080
2-(2,3-dimethoxyphenyl)-6-(3-ethoxypropyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 3758097
(8R)-6-[2-(cyclohexen-1-yl)ethyl]-2-(2,3-dimethoxyphenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 155902087

Frequently Asked Questions

What is the IUPAC name of 13-(3-chloro-4-fluorophenyl)-10-(2,3-dimethoxyphenyl)-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one?
The IUPAC name of 13-(3-chloro-4-fluorophenyl)-10-(2,3-dimethoxyphenyl)-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one (CID 3576429) is 13-(3-chloro-4-fluorophenyl)-10-(2,3-dimethoxyphenyl)-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one.
What is the SMILES notation for 13-(3-chloro-4-fluorophenyl)-10-(2,3-dimethoxyphenyl)-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one?
The canonical SMILES for 13-(3-chloro-4-fluorophenyl)-10-(2,3-dimethoxyphenyl)-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one is COc1cccc(C2c3[nH]c4ccccc4c3CC3C(=O)N(c4ccc(F)c(Cl)c4)C(=S)N32)c1OC.
What is the InChIKey of 13-(3-chloro-4-fluorophenyl)-10-(2,3-dimethoxyphenyl)-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one?
The InChIKey is RFVHQPPQLBITQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21ClFN3O3S/c1-34-22-9-5-7-16(25(22)35-2)24-23-17(15-6-3-4-8-20(15)30-23)13-21-26(33)31(27(36)32(21)24)14-10-11-19(29)18(28)12-14/h3-12,21,24,30H,13H2,1-2H3.
What are the key properties of 13-(3-chloro-4-fluorophenyl)-10-(2,3-dimethoxyphenyl)-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one?
13-(3-chloro-4-fluorophenyl)-10-(2,3-dimethoxyphenyl)-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one has a molecular weight of 522.00 g/mol, XLogP of 5.63, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(3-chloro-4-fluorophenyl)-10-(2,3-dimethoxyphenyl)-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one is sourced from PubChem (CID 3576429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).