11b-benzyl-3-ethyl-3-hydroxy-N-(2-methyl-3-pyridinyl)-1,2,4,4a,5,7-hexahydrobenzo[d][2]benzoxepine-9-carboxamide

C30H34N2O3 — CID 77430636

IUPAC11b-benzyl-3-ethyl-3-hydroxy-N-(2-methyl-3-pyridinyl)-1,2,4,4a,5,7-hexahydrobenzo[d][2]benzoxepine-9-carboxamide
SMILESCCC1(O)CCC2(Cc3ccccc3)c3ccc(C(=O)Nc4cccnc4C)cc3COCC2C1
InChIInChI=1S/C30H34N2O3/c1-3-29(34)13-14-30(17-22-8-5-4-6-9-22)25(18-29)20-35-19-24-16-23(11-12-26(24)30)28(33)32-27-10-7-15-31-21(27)2/h4-12,15-16,25,34H,3,13-14,17-20H2,1-2H3,(H,32,33)
InChIKeyVVIUUTBHDQKEBQ-UHFFFAOYSA-N
MW470.61 g/mol
LogP5.59
Rot. Bonds5

About 11b-benzyl-3-ethyl-3-hydroxy-N-(2-methyl-3-pyridinyl)-1,2,4,4a,5,7-hexahydrobenzo[d][2]benzoxepine-9-carboxamide

11b-benzyl-3-ethyl-3-hydroxy-N-(2-methyl-3-pyridinyl)-1,2,4,4a,5,7-hexahydrobenzo[d][2]benzoxepine-9-carboxamide (PubChem CID 77430636) has the molecular formula C30H34N2O3 and a molecular weight of 470.61 g/mol. Its IUPAC name is 11b-benzyl-3-ethyl-3-hydroxy-N-(2-methyl-3-pyridinyl)-1,2,4,4a,5,7-hexahydrobenzo[d][2]benzoxepine-9-carboxamide.

Molecular Properties

Compound Name11b-benzyl-3-ethyl-3-hydroxy-N-(2-methyl-3-pyridinyl)-1,2,4,4a,5,7-hexahydrobenzo[d][2]benzoxepine-9-carboxamide
PubChem CID77430636
Molecular FormulaC30H34N2O3
Molecular Weight470.61 g/mol
Exact Mass470.26
IUPAC Name11b-benzyl-3-ethyl-3-hydroxy-N-(2-methyl-3-pyridinyl)-1,2,4,4a,5,7-hexahydrobenzo[d][2]benzoxepine-9-carboxamide
SMILESCCC1(O)CCC2(Cc3ccccc3)c3ccc(C(=O)Nc4cccnc4C)cc3COCC2C1
InChIInChI=1S/C30H34N2O3/c1-3-29(34)13-14-30(17-22-8-5-4-6-9-22)25(18-29)20-35-19-24-16-23(11-12-26(24)30)28(33)32-27-10-7-15-31-21(27)2/h4-12,15-16,25,34H,3,13-14,17-20H2,1-2H3,(H,32,33)
InChIKeyVVIUUTBHDQKEBQ-UHFFFAOYSA-N
XLogP5.59
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.61
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 11b-benzyl-3-ethyl-3-hydroxy-N-(2-methyl-3-pyridinyl)-1,2,4,4a,5,7-hexahydrobenzo[d][2]benzoxepine-9-carboxamide?
The IUPAC name of 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) is 11b-benzyl-3-ethyl-3-hydroxy-N-(2-methyl-3-pyridinyl)-1,2,4,4a,5,7-hexahydrobenzo[d][2]benzoxepine-9-carboxamide.
What is the SMILES notation for 11b-benzyl-3-ethyl-3-hydroxy-N-(2-methyl-3-pyridinyl)-1,2,4,4a,5,7-hexahydrobenzo[d][2]benzoxepine-9-carboxamide?
The canonical SMILES for 11b-benzyl-3-ethyl-3-hydroxy-N-(2-methyl-3-pyridinyl)-1,2,4,4a,5,7-hexahydrobenzo[d][2]benzoxepine-9-carboxamide is CCC1(O)CCC2(Cc3ccccc3)c3ccc(C(=O)Nc4cccnc4C)cc3COCC2C1.
What is the InChIKey of 11b-benzyl-3-ethyl-3-hydroxy-N-(2-methyl-3-pyridinyl)-1,2,4,4a,5,7-hexahydrobenzo[d][2]benzoxepine-9-carboxamide?
The InChIKey is VVIUUTBHDQKEBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N2O3/c1-3-29(34)13-14-30(17-22-8-5-4-6-9-22)25(18-29)20-35-19-24-16-23(11-12-26(24)30)28(33)32-27-10-7-15-31-21(27)2/h4-12,15-16,25,34H,3,13-14,17-20H2,1-2H3,(H,32,33).
What are the key properties of 11b-benzyl-3-ethyl-3-hydroxy-N-(2-methyl-3-pyridinyl)-1,2,4,4a,5,7-hexahydrobenzo[d][2]benzoxepine-9-carboxamide?
11b-benzyl-3-ethyl-3-hydroxy-N-(2-methyl-3-pyridinyl)-1,2,4,4a,5,7-hexahydrobenzo[d][2]benzoxepine-9-carboxamide has a molecular weight of 470.61 g/mol, XLogP of 5.59, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11b-benzyl-3-ethyl-3-hydroxy-N-(2-methyl-3-pyridinyl)-1,2,4,4a,5,7-hexahydrobenzo[d][2]benzoxepine-9-carboxamide is sourced from PubChem (CID 77430636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).