(3R,4aS,11bS)-11b-benzyl-3-ethyl-3-hydroxy-N-(2-methyl-3-pyridinyl)-7-oxo-2,4,4a,5-tetrahydro-1H-benzo[d][2]benzoxepine-9-carboxamide

C30H32N2O4 — CID 66549546

IUPAC(3R,4aS,11bS)-11b-benzyl-3-ethyl-3-hydroxy-N-(2-methyl-3-pyridinyl)-7-oxo-2,4,4a,5-tetrahydro-1H-benzo[d][2]benzoxepine-9-carboxamide
SMILESCC[C@@]1(O)CC[C@@]2(Cc3ccccc3)c3ccc(C(=O)Nc4cccnc4C)cc3C(=O)OC[C@H]2C1
InChIInChI=1S/C30H32N2O4/c1-3-29(35)13-14-30(17-21-8-5-4-6-9-21)23(18-29)19-36-28(34)24-16-22(11-12-25(24)30)27(33)32-26-10-7-15-31-20(26)2/h4-12,15-16,23,35H,3,13-14,17-19H2,1-2H3,(H,32,33)/t23-,29-,30+/m1/s1
InChIKeyFQJYLFNUAHUTFI-NWSMARCJSA-N
MW484.60 g/mol
LogP5.23
Rot. Bonds5

About (3R,4aS,11bS)-11b-benzyl-3-ethyl-3-hydroxy-N-(2-methyl-3-pyridinyl)-7-oxo-2,4,4a,5-tetrahydro-1H-benzo[d][2]benzoxepine-9-carboxamide

(3R,4aS,11bS)-11b-benzyl-3-ethyl-3-hydroxy-N-(2-methyl-3-pyridinyl)-7-oxo-2,4,4a,5-tetrahydro-1H-benzo[d][2]benzoxepine-9-carboxamide (PubChem CID 66549546) has the molecular formula C30H32N2O4 and a molecular weight of 484.60 g/mol. Its IUPAC name is (3R,4aS,11bS)-11b-benzyl-3-ethyl-3-hydroxy-N-(2-methyl-3-pyridinyl)-7-oxo-2,4,4a,5-tetrahydro-1H-benzo[d][2]benzoxepine-9-carboxamide.

Molecular Properties

Compound Name(3R,4aS,11bS)-11b-benzyl-3-ethyl-3-hydroxy-N-(2-methyl-3-pyridinyl)-7-oxo-2,4,4a,5-tetrahydro-1H-benzo[d][2]benzoxepine-9-carboxamide
PubChem CID66549546
Molecular FormulaC30H32N2O4
Molecular Weight484.60 g/mol
Exact Mass484.24
IUPAC Name(3R,4aS,11bS)-11b-benzyl-3-ethyl-3-hydroxy-N-(2-methyl-3-pyridinyl)-7-oxo-2,4,4a,5-tetrahydro-1H-benzo[d][2]benzoxepine-9-carboxamide
SMILESCC[C@@]1(O)CC[C@@]2(Cc3ccccc3)c3ccc(C(=O)Nc4cccnc4C)cc3C(=O)OC[C@H]2C1
InChIInChI=1S/C30H32N2O4/c1-3-29(35)13-14-30(17-21-8-5-4-6-9-21)23(18-29)19-36-28(34)24-16-22(11-12-25(24)30)27(33)32-26-10-7-15-31-20(26)2/h4-12,15-16,23,35H,3,13-14,17-19H2,1-2H3,(H,32,33)/t23-,29-,30+/m1/s1
InChIKeyFQJYLFNUAHUTFI-NWSMARCJSA-N
XLogP5.23
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.60
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3R,4aS,11bS)-11b-benzyl-3-ethyl-3-hydroxy-N-(2-methyl-3-pyridinyl)-7-oxo-2,4,4a,5-tetrahydro-1H-benzo[d][2]benzoxepine-9-carboxamide with MolForge

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Related Compounds

11b-benzyl-3-ethyl-3-hydroxy-N-(2-methyl-3-pyridinyl)-1,2,4,4a,5,7-hexahydrobenzo[d][2]benzoxepine-9-carboxamide
CID 77430636
(1R,11R,13R)-1-benzyl-13-ethyl-13-hydroxy-N-(2-methyl-3-pyridinyl)tricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxamide
CID 140595346
(1R,11R,13S)-1-benzyl-13-hydroxy-N-(2-methyl-3-pyridinyl)-13-propyltricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxamide
CID 140595343
(1R,11R,13S)-1-benzyl-13-hydroxy-13-(methoxymethyl)-N-(2-methyl-3-pyridinyl)tricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxamide
CID 131740518
(1S,11R,13R)-1-ethyl-13-hydroxy-N-(2-methyl-3-pyridinyl)-8-oxo-13-propyltricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxamide
CID 140595302
(3S,4aR,11bR)-11b-benzyl-3-hydroxy-N-(2-methyl-3-pyridinyl)-3-(1,1,1-trifluoropropan-2-yloxymethyl)-1,2,4,4a,5,7-hexahydrobenzo[d][2]benzoxepine-9-carboxamide
CID 140595340
1-[(3R,4aS,11bS)-11b-benzyl-3-ethyl-3-hydroxy-1,2,4,4a,5,7-hexahydrobenzo[d][2]benzoxepin-9-yl]-2-(2-methyl-3-pyridinyl)ethanone
CID 157372623
(1R,11R,13R)-1-benzyl-13-ethynyl-13-hydroxy-N-(2-methyl-3-pyridinyl)tricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxamide
CID 131740520
1-benzyl-N-(2-methyl-3-pyridinyl)-13-oxotricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxamide
CID 77138767
(1S,11R,13S)-1-ethyl-13-hydroxy-N-(2-methyl-3-pyridinyl)-13-propyltricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxamide
CID 140595348
(1S,11R,13S)-13-(ethoxymethyl)-1-ethyl-13-hydroxy-N-(2-methyl-3-pyridinyl)tricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxamide
CID 140595272
(4bS,7S,8aR)-4b-benzyl-7-methyl-N-(2-methyl-3-pyridinyl)-7-(trifluoromethyl)-5,6,8,8a,9,10-hexahydrophenanthrene-2-carboxamide
CID 154694762

Frequently Asked Questions

What is the IUPAC name of (3R,4aS,11bS)-11b-benzyl-3-ethyl-3-hydroxy-N-(2-methyl-3-pyridinyl)-7-oxo-2,4,4a,5-tetrahydro-1H-benzo[d][2]benzoxepine-9-carboxamide?
The IUPAC name of (3R,4aS,11bS)-11b-benzyl-3-ethyl-3-hydroxy-N-(2-methyl-3-pyridinyl)-7-oxo-2,4,4a,5-tetrahydro-1H-benzo[d][2]benzoxepine-9-carboxamide (CID 66549546) is (3R,4aS,11bS)-11b-benzyl-3-ethyl-3-hydroxy-N-(2-methyl-3-pyridinyl)-7-oxo-2,4,4a,5-tetrahydro-1H-benzo[d][2]benzoxepine-9-carboxamide.
What is the SMILES notation for (3R,4aS,11bS)-11b-benzyl-3-ethyl-3-hydroxy-N-(2-methyl-3-pyridinyl)-7-oxo-2,4,4a,5-tetrahydro-1H-benzo[d][2]benzoxepine-9-carboxamide?
The canonical SMILES for (3R,4aS,11bS)-11b-benzyl-3-ethyl-3-hydroxy-N-(2-methyl-3-pyridinyl)-7-oxo-2,4,4a,5-tetrahydro-1H-benzo[d][2]benzoxepine-9-carboxamide is CC[C@@]1(O)CC[C@@]2(Cc3ccccc3)c3ccc(C(=O)Nc4cccnc4C)cc3C(=O)OC[C@H]2C1.
What is the InChIKey of (3R,4aS,11bS)-11b-benzyl-3-ethyl-3-hydroxy-N-(2-methyl-3-pyridinyl)-7-oxo-2,4,4a,5-tetrahydro-1H-benzo[d][2]benzoxepine-9-carboxamide?
The InChIKey is FQJYLFNUAHUTFI-NWSMARCJSA-N. The full InChI is InChI=1S/C30H32N2O4/c1-3-29(35)13-14-30(17-21-8-5-4-6-9-21)23(18-29)19-36-28(34)24-16-22(11-12-25(24)30)27(33)32-26-10-7-15-31-20(26)2/h4-12,15-16,23,35H,3,13-14,17-19H2,1-2H3,(H,32,33)/t23-,29-,30+/m1/s1.
What are the key properties of (3R,4aS,11bS)-11b-benzyl-3-ethyl-3-hydroxy-N-(2-methyl-3-pyridinyl)-7-oxo-2,4,4a,5-tetrahydro-1H-benzo[d][2]benzoxepine-9-carboxamide?
(3R,4aS,11bS)-11b-benzyl-3-ethyl-3-hydroxy-N-(2-methyl-3-pyridinyl)-7-oxo-2,4,4a,5-tetrahydro-1H-benzo[d][2]benzoxepine-9-carboxamide has a molecular weight of 484.60 g/mol, XLogP of 5.23, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4aS,11bS)-11b-benzyl-3-ethyl-3-hydroxy-N-(2-methyl-3-pyridinyl)-7-oxo-2,4,4a,5-tetrahydro-1H-benzo[d][2]benzoxepine-9-carboxamide is sourced from PubChem (CID 66549546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).