(1R,3aR,8aS,9S,9aS)-1-methyl-3-oxo-N,N-diphenyl-3a,5,6,7,8,8a,9,9a-octahydro-1H-benzo[f][2]benzofuran-9-carboxamide

C26H27NO3 — CID 66696473

IUPAC(1R,3aR,8aS,9S,9aS)-1-methyl-3-oxo-N,N-diphenyl-3a,5,6,7,8,8a,9,9a-octahydro-1H-benzo[f][2]benzofuran-9-carboxamide
SMILESC[C@H]1OC(=O)[C@@H]2C=C3CCCC[C@H]3[C@H](C(=O)N(c3ccccc3)c3ccccc3)[C@H]12
InChIInChI=1S/C26H27NO3/c1-17-23-22(26(29)30-17)16-18-10-8-9-15-21(18)24(23)25(28)27(19-11-4-2-5-12-19)20-13-6-3-7-14-20/h2-7,11-14,16-17,21-24H,8-10,15H2,1H3/t17-,21-,22-,23-,24+/m1/s1
InChIKeyZZXVWUQUULWKHY-PNBSKESLSA-N
MW401.51 g/mol
LogP5.28
Rot. Bonds3

About (1R,3aR,8aS,9S,9aS)-1-methyl-3-oxo-N,N-diphenyl-3a,5,6,7,8,8a,9,9a-octahydro-1H-benzo[f][2]benzofuran-9-carboxamide

(1R,3aR,8aS,9S,9aS)-1-methyl-3-oxo-N,N-diphenyl-3a,5,6,7,8,8a,9,9a-octahydro-1H-benzo[f][2]benzofuran-9-carboxamide (PubChem CID 66696473) has the molecular formula C26H27NO3 and a molecular weight of 401.51 g/mol. Its IUPAC name is (1R,3aR,8aS,9S,9aS)-1-methyl-3-oxo-N,N-diphenyl-3a,5,6,7,8,8a,9,9a-octahydro-1H-benzo[f][2]benzofuran-9-carboxamide.

Molecular Properties

Compound Name(1R,3aR,8aS,9S,9aS)-1-methyl-3-oxo-N,N-diphenyl-3a,5,6,7,8,8a,9,9a-octahydro-1H-benzo[f][2]benzofuran-9-carboxamide
PubChem CID66696473
Molecular FormulaC26H27NO3
Molecular Weight401.51 g/mol
Exact Mass401.20
IUPAC Name(1R,3aR,8aS,9S,9aS)-1-methyl-3-oxo-N,N-diphenyl-3a,5,6,7,8,8a,9,9a-octahydro-1H-benzo[f][2]benzofuran-9-carboxamide
SMILESC[C@H]1OC(=O)[C@@H]2C=C3CCCC[C@H]3[C@H](C(=O)N(c3ccccc3)c3ccccc3)[C@H]12
InChIInChI=1S/C26H27NO3/c1-17-23-22(26(29)30-17)16-18-10-8-9-15-21(18)24(23)25(28)27(19-11-4-2-5-12-19)20-13-6-3-7-14-20/h2-7,11-14,16-17,21-24H,8-10,15H2,1H3/t17-,21-,22-,23-,24+/m1/s1
InChIKeyZZXVWUQUULWKHY-PNBSKESLSA-N
XLogP5.28
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.51
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,3aR,8aS,9S,9aS)-1-methyl-3-oxo-N,N-diphenyl-3a,5,6,7,8,8a,9,9a-octahydro-1H-benzo[f][2]benzofuran-9-carboxamide with MolForge

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Related Compounds

(3R,3aS,4R,5S,7aR)-6,6-difluoro-3,5-dimethyl-1-oxo-N,N-diphenyloctahydroisobenzofuran-4-carboxamide
CID 117909679
(3R,3aS,4R,5S,7aS)-6,6-difluoro-3,5-dimethyl-1-oxo-N,N-diphenyl-3,3a,4,5,7,7a-hexahydro-2-benzofuran-4-carboxamide
CID 170188252
(1S,2R,3S,7R,8R,12R)-5,8-diphenyl-15-oxa-5-azatetracyclo[10.2.1.02,10.03,7]pentadec-9-ene-4,6-dione
CID 132967254
(1S,2R,3R,8R,12R)-5,8-diphenyl-15-oxa-5-azatetracyclo[10.2.1.02,10.03,7]pentadec-9-ene-4,6-dione
CID 134845464
5-O-ethyl 7-O,8-O-dimethyl (3aS,4R,9aS,9bR)-9-methyl-1,3-dioxo-2-phenyl-4-(2-phenylethyl)-3a,4,6,9,9a,9b-hexahydrobenzo[e]isoindole-5,7,8-tricarboxylate
CID 135035497
Ethyl 3-benzyl-5-(methyl(phenyl)amino)-5-oxopentanoate
CID 176730370
(3S,6aS,9aR,9bS)-3-but-2-ynyl-5-methyl-8-phenyl-3,4,6,6a,9a,9b-hexahydro-1H-pyrano[3,4-e]isoindole-7,9-dione
CID 178338659
(3R,6aS,9aR,9bS)-3-but-2-ynyl-5-methyl-8-phenyl-3,4,6,6a,9a,9b-hexahydro-1H-pyrano[3,4-e]isoindole-7,9-dione
CID 178338660
(3S,6aR,9aS,9bS)-3-but-2-ynyl-5-methyl-8-phenyl-3,4,6,6a,9a,9b-hexahydro-1H-pyrano[3,4-e]isoindole-7,9-dione
CID 178338661
(3R,6aR,9aS,9bS)-3-but-2-ynyl-5-methyl-8-phenyl-3,4,6,6a,9a,9b-hexahydro-1H-pyrano[3,4-e]isoindole-7,9-dione
CID 178338662
3-but-2-ynyl-5-methyl-8-phenyl-3,4,6,6a,9a,9b-hexahydro-1H-pyrano[3,4-e]isoindole-7,9-dione
CID 178338664
(3aS,7R,9aS,9bR)-7-methoxy-2-phenyl-3a,4,6,7,8,9,9a,9b-octahydrobenzo[e]isoindole-1,3-dione
CID 101649749

Frequently Asked Questions

What is the IUPAC name of (1R,3aR,8aS,9S,9aS)-1-methyl-3-oxo-N,N-diphenyl-3a,5,6,7,8,8a,9,9a-octahydro-1H-benzo[f][2]benzofuran-9-carboxamide?
The IUPAC name of (1R,3aR,8aS,9S,9aS)-1-methyl-3-oxo-N,N-diphenyl-3a,5,6,7,8,8a,9,9a-octahydro-1H-benzo[f][2]benzofuran-9-carboxamide (CID 66696473) is (1R,3aR,8aS,9S,9aS)-1-methyl-3-oxo-N,N-diphenyl-3a,5,6,7,8,8a,9,9a-octahydro-1H-benzo[f][2]benzofuran-9-carboxamide.
What is the SMILES notation for (1R,3aR,8aS,9S,9aS)-1-methyl-3-oxo-N,N-diphenyl-3a,5,6,7,8,8a,9,9a-octahydro-1H-benzo[f][2]benzofuran-9-carboxamide?
The canonical SMILES for (1R,3aR,8aS,9S,9aS)-1-methyl-3-oxo-N,N-diphenyl-3a,5,6,7,8,8a,9,9a-octahydro-1H-benzo[f][2]benzofuran-9-carboxamide is C[C@H]1OC(=O)[C@@H]2C=C3CCCC[C@H]3[C@H](C(=O)N(c3ccccc3)c3ccccc3)[C@H]12.
What is the InChIKey of (1R,3aR,8aS,9S,9aS)-1-methyl-3-oxo-N,N-diphenyl-3a,5,6,7,8,8a,9,9a-octahydro-1H-benzo[f][2]benzofuran-9-carboxamide?
The InChIKey is ZZXVWUQUULWKHY-PNBSKESLSA-N. The full InChI is InChI=1S/C26H27NO3/c1-17-23-22(26(29)30-17)16-18-10-8-9-15-21(18)24(23)25(28)27(19-11-4-2-5-12-19)20-13-6-3-7-14-20/h2-7,11-14,16-17,21-24H,8-10,15H2,1H3/t17-,21-,22-,23-,24+/m1/s1.
What are the key properties of (1R,3aR,8aS,9S,9aS)-1-methyl-3-oxo-N,N-diphenyl-3a,5,6,7,8,8a,9,9a-octahydro-1H-benzo[f][2]benzofuran-9-carboxamide?
(1R,3aR,8aS,9S,9aS)-1-methyl-3-oxo-N,N-diphenyl-3a,5,6,7,8,8a,9,9a-octahydro-1H-benzo[f][2]benzofuran-9-carboxamide has a molecular weight of 401.51 g/mol, XLogP of 5.28, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aR,8aS,9S,9aS)-1-methyl-3-oxo-N,N-diphenyl-3a,5,6,7,8,8a,9,9a-octahydro-1H-benzo[f][2]benzofuran-9-carboxamide is sourced from PubChem (CID 66696473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).