(1S,10R)-10-(6-hydroxy-4H-chromen-3-yl)-4,13-diphenyl-2,4,6,11,13,15-hexazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone

C31H24N6O6 — CID 6639384

IUPAC(1S,10R)-10-(6-hydroxy-4H-chromen-3-yl)-4,13-diphenyl-2,4,6,11,13,15-hexazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
SMILESO=c1n(-c2ccccc2)c(=O)n2n1C[C@@H]1C(=CCn3c(=O)n(-c4ccccc4)c(=O)n31)[C@@H]2C1=COc2ccc(O)cc2C1
InChIInChI=1S/C31H24N6O6/c38-23-11-12-26-19(16-23)15-20(18-43-26)27-24-13-14-32-28(39)34(21-7-3-1-4-8-21)30(41)36(32)25(24)17-33-29(40)35(31(42)37(27)33)22-9-5-2-6-10-22/h1-13,16,18,25,27,38H,14-15,17H2/t25-,27+/m1/s1
InChIKeyKWYYHUQUMNWMKZ-VPUSJEBWSA-N
MW576.57 g/mol
LogP1.88
Rot. Bonds3

About (1S,10R)-10-(6-hydroxy-4H-chromen-3-yl)-4,13-diphenyl-2,4,6,11,13,15-hexazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone

(1S,10R)-10-(6-hydroxy-4H-chromen-3-yl)-4,13-diphenyl-2,4,6,11,13,15-hexazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone (PubChem CID 6639384) has the molecular formula C31H24N6O6 and a molecular weight of 576.57 g/mol. Its IUPAC name is (1S,10R)-10-(6-hydroxy-4H-chromen-3-yl)-4,13-diphenyl-2,4,6,11,13,15-hexazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone.

Molecular Properties

Compound Name(1S,10R)-10-(6-hydroxy-4H-chromen-3-yl)-4,13-diphenyl-2,4,6,11,13,15-hexazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
PubChem CID6639384
Molecular FormulaC31H24N6O6
Molecular Weight576.57 g/mol
Exact Mass576.18
IUPAC Name(1S,10R)-10-(6-hydroxy-4H-chromen-3-yl)-4,13-diphenyl-2,4,6,11,13,15-hexazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
SMILESO=c1n(-c2ccccc2)c(=O)n2n1C[C@@H]1C(=CCn3c(=O)n(-c4ccccc4)c(=O)n31)[C@@H]2C1=COc2ccc(O)cc2C1
InChIInChI=1S/C31H24N6O6/c38-23-11-12-26-19(16-23)15-20(18-43-26)27-24-13-14-32-28(39)34(21-7-3-1-4-8-21)30(41)36(32)25(24)17-33-29(40)35(31(42)37(27)33)22-9-5-2-6-10-22/h1-13,16,18,25,27,38H,14-15,17H2/t25-,27+/m1/s1
InChIKeyKWYYHUQUMNWMKZ-VPUSJEBWSA-N
XLogP1.88
TPSA127.32 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.57
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (1S,10R)-10-(6-hydroxy-4H-chromen-3-yl)-4,13-diphenyl-2,4,6,11,13,15-hexazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone with MolForge

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Related Compounds

(1R,10R,11S,15R)-10-(6-hydroxy-4H-chromen-3-yl)-11-methyl-4,13-diphenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
CID 6640818
(2R,3S,8R,10R)-3,5,6,8-tetrachloro-2-(6-hydroxy-4H-chromen-3-yl)-13-phenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone
CID 6641544
(1S,10S)-10-(4-hydroxyphenyl)-4,13-diphenyl-2,4,6,11,13,15-hexazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
CID 6639318
11-(4-chlorophenyl)-13-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-10-(6-hydroxy-4H-chromen-3-yl)-4-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
CID 4154728
10-(2-hydroxynaphthalen-1-yl)-4,13-diphenyl-2,4,6,11,13,15-hexazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
CID 3457931
10-(2-hydroxy-3-methoxyphenyl)-4,13-diphenyl-2,4,6,11,13,15-hexazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
CID 4249005
(1S,10R)-10-(2-hydroxy-3-methoxyphenyl)-4,13-diphenyl-2,4,6,11,13,15-hexazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
CID 6639273
(1R,10R,11S,15R)-13-(3-chlorophenyl)-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-10-(6-hydroxy-4H-chromen-3-yl)-11-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
CID 6640345
(2S,10R)-2-(2-chloro-4-hydroxyphenyl)-6-methyl-13-phenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone
CID 6641844
(3aS,6R,6aS,9aR,10aS,10bR)-6-(6-hydroxy-4H-chromen-3-yl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6660178
6-(6-hydroxy-4H-chromen-3-yl)-6a-methyl-2,8-diphenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 3550685
15-(4-chlorophenyl)-5-hydroxyspiro[8-oxa-13,15,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraene-9,1'-cyclopentane]-14,16-dione
CID 118882476

Frequently Asked Questions

What is the IUPAC name of (1S,10R)-10-(6-hydroxy-4H-chromen-3-yl)-4,13-diphenyl-2,4,6,11,13,15-hexazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone?
The IUPAC name of (1S,10R)-10-(6-hydroxy-4H-chromen-3-yl)-4,13-diphenyl-2,4,6,11,13,15-hexazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone (CID 6639384) is (1S,10R)-10-(6-hydroxy-4H-chromen-3-yl)-4,13-diphenyl-2,4,6,11,13,15-hexazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone.
What is the SMILES notation for (1S,10R)-10-(6-hydroxy-4H-chromen-3-yl)-4,13-diphenyl-2,4,6,11,13,15-hexazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone?
The canonical SMILES for (1S,10R)-10-(6-hydroxy-4H-chromen-3-yl)-4,13-diphenyl-2,4,6,11,13,15-hexazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone is O=c1n(-c2ccccc2)c(=O)n2n1C[C@@H]1C(=CCn3c(=O)n(-c4ccccc4)c(=O)n31)[C@@H]2C1=COc2ccc(O)cc2C1.
What is the InChIKey of (1S,10R)-10-(6-hydroxy-4H-chromen-3-yl)-4,13-diphenyl-2,4,6,11,13,15-hexazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone?
The InChIKey is KWYYHUQUMNWMKZ-VPUSJEBWSA-N. The full InChI is InChI=1S/C31H24N6O6/c38-23-11-12-26-19(16-23)15-20(18-43-26)27-24-13-14-32-28(39)34(21-7-3-1-4-8-21)30(41)36(32)25(24)17-33-29(40)35(31(42)37(27)33)22-9-5-2-6-10-22/h1-13,16,18,25,27,38H,14-15,17H2/t25-,27+/m1/s1.
What are the key properties of (1S,10R)-10-(6-hydroxy-4H-chromen-3-yl)-4,13-diphenyl-2,4,6,11,13,15-hexazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone?
(1S,10R)-10-(6-hydroxy-4H-chromen-3-yl)-4,13-diphenyl-2,4,6,11,13,15-hexazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone has a molecular weight of 576.57 g/mol, XLogP of 1.88, 3 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,10R)-10-(6-hydroxy-4H-chromen-3-yl)-4,13-diphenyl-2,4,6,11,13,15-hexazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone is sourced from PubChem (CID 6639384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).