4-[(1S,9R,10S,14R)-8,11,13-trioxo-1,9-diphenyl-15-oxa-12-azatetracyclo[7.5.1.02,7.010,14]pentadeca-2,4,6-trien-12-yl]benzoate

C32H20NO6- — CID 7154798

IUPAC4-[(1S,9R,10S,14R)-8,11,13-trioxo-1,9-diphenyl-15-oxa-12-azatetracyclo[7.5.1.02,7.010,14]pentadeca-2,4,6-trien-12-yl]benzoate
SMILESO=C([O-])c1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@]2(c4ccccc4)O[C@@]3(c3ccccc3)c3ccccc3C2=O)cc1
InChIInChI=1S/C32H21NO6/c34-27-23-13-7-8-14-24(23)31(20-9-3-1-4-10-20)25-26(32(27,39-31)21-11-5-2-6-12-21)29(36)33(28(25)35)22-17-15-19(16-18-22)30(37)38/h1-18,25-26H,(H,37,38)/p-1/t25-,26+,31-,32-/m0/s1
InChIKeyWQDZVARKKWGQJM-VCOLMLNVSA-M
MW514.51 g/mol
LogP3.22
Rot. Bonds4

About 4-[(1S,9R,10S,14R)-8,11,13-trioxo-1,9-diphenyl-15-oxa-12-azatetracyclo[7.5.1.02,7.010,14]pentadeca-2,4,6-trien-12-yl]benzoate

4-[(1S,9R,10S,14R)-8,11,13-trioxo-1,9-diphenyl-15-oxa-12-azatetracyclo[7.5.1.02,7.010,14]pentadeca-2,4,6-trien-12-yl]benzoate (PubChem CID 7154798) has the molecular formula C32H20NO6- and a molecular weight of 514.51 g/mol. Its IUPAC name is 4-[(1S,9R,10S,14R)-8,11,13-trioxo-1,9-diphenyl-15-oxa-12-azatetracyclo[7.5.1.02,7.010,14]pentadeca-2,4,6-trien-12-yl]benzoate.

Molecular Properties

Compound Name4-[(1S,9R,10S,14R)-8,11,13-trioxo-1,9-diphenyl-15-oxa-12-azatetracyclo[7.5.1.02,7.010,14]pentadeca-2,4,6-trien-12-yl]benzoate
PubChem CID7154798
Molecular FormulaC32H20NO6-
Molecular Weight514.51 g/mol
Exact Mass514.13
IUPAC Name4-[(1S,9R,10S,14R)-8,11,13-trioxo-1,9-diphenyl-15-oxa-12-azatetracyclo[7.5.1.02,7.010,14]pentadeca-2,4,6-trien-12-yl]benzoate
SMILESO=C([O-])c1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@]2(c4ccccc4)O[C@@]3(c3ccccc3)c3ccccc3C2=O)cc1
InChIInChI=1S/C32H21NO6/c34-27-23-13-7-8-14-24(23)31(20-9-3-1-4-10-20)25-26(32(27,39-31)21-11-5-2-6-12-21)29(36)33(28(25)35)22-17-15-19(16-18-22)30(37)38/h1-18,25-26H,(H,37,38)/p-1/t25-,26+,31-,32-/m0/s1
InChIKeyWQDZVARKKWGQJM-VCOLMLNVSA-M
XLogP3.22
TPSA103.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.51
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[(1S,9R,10S,14R)-8,11,13-trioxo-1,9-diphenyl-15-oxa-12-azatetracyclo[7.5.1.02,7.010,14]pentadeca-2,4,6-trien-12-yl]benzoate with MolForge

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Related Compounds

4-[(1R,9S,10S,14S)-8,11,13-trioxo-1,9-diphenyl-15-oxa-12-azatetracyclo[7.5.1.02,7.010,14]pentadeca-2,4,6-trien-12-yl]benzoate
CID 11885731
4-(1',3',4,6-tetraoxo-1-phenylspiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-5-yl)benzoic acid
CID 71674072
5-(4-acetylphenyl)-1-[(E)-2-phenylethenyl]spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 20739764
4-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)benzoic acid
CID 64837233
4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate
CID 6923576
3-(1,8-dimethyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)benzoate
CID 5046258
ethyl 4-(1',3',4,6-tetraoxo-1-phenylspiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-5-yl)benzoate
CID 3416850
ethyl 4-[(1R,3aR,6aS)-1',3',4,6-tetraoxo-1-phenylspiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-5-yl]benzoate
CID 92538675
4-[(15R,19S)-15-methyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzoate
CID 6967227
(1S,3aR,6aR)-1,5-diphenylspiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 7073029
(1R,3aS,6aS)-1,5-diphenylspiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 98169553
6,9,11,14-tetraphenyl-3,17-dioxa-1,2,6,14-tetrazapentacyclo[9.6.0.02,9.04,8.012,16]heptadecane-5,7,10,13,15-pentone
CID 101479894

Frequently Asked Questions

What is the IUPAC name of 4-[(1S,9R,10S,14R)-8,11,13-trioxo-1,9-diphenyl-15-oxa-12-azatetracyclo[7.5.1.02,7.010,14]pentadeca-2,4,6-trien-12-yl]benzoate?
The IUPAC name of 4-[(1S,9R,10S,14R)-8,11,13-trioxo-1,9-diphenyl-15-oxa-12-azatetracyclo[7.5.1.02,7.010,14]pentadeca-2,4,6-trien-12-yl]benzoate (CID 7154798) is 4-[(1S,9R,10S,14R)-8,11,13-trioxo-1,9-diphenyl-15-oxa-12-azatetracyclo[7.5.1.02,7.010,14]pentadeca-2,4,6-trien-12-yl]benzoate.
What is the SMILES notation for 4-[(1S,9R,10S,14R)-8,11,13-trioxo-1,9-diphenyl-15-oxa-12-azatetracyclo[7.5.1.02,7.010,14]pentadeca-2,4,6-trien-12-yl]benzoate?
The canonical SMILES for 4-[(1S,9R,10S,14R)-8,11,13-trioxo-1,9-diphenyl-15-oxa-12-azatetracyclo[7.5.1.02,7.010,14]pentadeca-2,4,6-trien-12-yl]benzoate is O=C([O-])c1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@]2(c4ccccc4)O[C@@]3(c3ccccc3)c3ccccc3C2=O)cc1.
What is the InChIKey of 4-[(1S,9R,10S,14R)-8,11,13-trioxo-1,9-diphenyl-15-oxa-12-azatetracyclo[7.5.1.02,7.010,14]pentadeca-2,4,6-trien-12-yl]benzoate?
The InChIKey is WQDZVARKKWGQJM-VCOLMLNVSA-M. The full InChI is InChI=1S/C32H21NO6/c34-27-23-13-7-8-14-24(23)31(20-9-3-1-4-10-20)25-26(32(27,39-31)21-11-5-2-6-12-21)29(36)33(28(25)35)22-17-15-19(16-18-22)30(37)38/h1-18,25-26H,(H,37,38)/p-1/t25-,26+,31-,32-/m0/s1.
What are the key properties of 4-[(1S,9R,10S,14R)-8,11,13-trioxo-1,9-diphenyl-15-oxa-12-azatetracyclo[7.5.1.02,7.010,14]pentadeca-2,4,6-trien-12-yl]benzoate?
4-[(1S,9R,10S,14R)-8,11,13-trioxo-1,9-diphenyl-15-oxa-12-azatetracyclo[7.5.1.02,7.010,14]pentadeca-2,4,6-trien-12-yl]benzoate has a molecular weight of 514.51 g/mol, XLogP of 3.22, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,9R,10S,14R)-8,11,13-trioxo-1,9-diphenyl-15-oxa-12-azatetracyclo[7.5.1.02,7.010,14]pentadeca-2,4,6-trien-12-yl]benzoate is sourced from PubChem (CID 7154798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).