N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[4-(morpholin-4-ylmethyl)phenyl]-5-(oxan-4-yl)-3,4-dihydro-2H-1,5-benzoxazepine-9-carboxamide

C34H42N4O5 — CID 135564153

About N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[4-(morpholin-4-ylmethyl)phenyl]-5-(oxan-4-yl)-3,4-dihydro-2H-1,5-benzoxazepine-9-carboxamide

N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[4-(morpholin-4-ylmethyl)phenyl]-5-(oxan-4-yl)-3,4-dihydro-2H-1,5-benzoxazepine-9-carboxamide (PubChem CID 135564153) has the molecular formula C34H42N4O5 and a molecular weight of 586.73 g/mol. Its IUPAC name is N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[4-(morpholin-4-ylmethyl)phenyl]-5-(oxan-4-yl)-3,4-dihydro-2H-1,5-benzoxazepine-9-carboxamide.

Molecular Properties

• Compound Name: N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[4-(morpholin-4-ylmethyl)phenyl]-5-(oxan-4-yl)-3,4-dihydro-2H-1,5-benzoxazepine-9-carboxamide
• PubChem CID: 135564153
• Molecular Formula: C34H42N4O5
• Molecular Weight: 586.73 g/mol
• Exact Mass: 586.32
• IUPAC Name: N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[4-(morpholin-4-ylmethyl)phenyl]-5-(oxan-4-yl)-3,4-dihydro-2H-1,5-benzoxazepine-9-carboxamide
• SMILES: Cc1cc(C)c(CNC(=O)c2cc(-c3ccc(CN4CCOCC4)cc3)cc3c2OCCCN3C2CCOCC2)c(=O)[nH]1
• InChI: InChI=1S/C34H42N4O5/c1-23-18-24(2)36-34(40)30(23)21-35-33(39)29-19-27(26-6-4-25(5-7-26)22-37-11-16-42-17-12-37)20-31-32(29)43-13-3-10-38(31)28-8-14-41-15-9-28/h4-7,18-20,28H,3,8-17,21-22H2,1-2H3,(H,35,39)(H,36,40)
• InChIKey: RASFZYACAAOCEL-UHFFFAOYSA-N
• XLogP: 4.19
• TPSA: 96.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.73
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[4-(morpholin-4-ylmethyl)phenyl]-5-(oxan-4-yl)-3,4-dihydro-2H-1,5-benzoxazepine-9-carboxamide?

The IUPAC name of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[4-(morpholin-4-ylmethyl)phenyl]-5-(oxan-4-yl)-3,4-dihydro-2H-1,5-benzoxazepine-9-carboxamide (CID 135564153) is N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[4-(morpholin-4-ylmethyl)phenyl]-5-(oxan-4-yl)-3,4-dihydro-2H-1,5-benzoxazepine-9-carboxamide.

What is the SMILES notation for N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[4-(morpholin-4-ylmethyl)phenyl]-5-(oxan-4-yl)-3,4-dihydro-2H-1,5-benzoxazepine-9-carboxamide?

The canonical SMILES for N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[4-(morpholin-4-ylmethyl)phenyl]-5-(oxan-4-yl)-3,4-dihydro-2H-1,5-benzoxazepine-9-carboxamide is Cc1cc(C)c(CNC(=O)c2cc(-c3ccc(CN4CCOCC4)cc3)cc3c2OCCCN3C2CCOCC2)c(=O)[nH]1.

What is the InChIKey of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[4-(morpholin-4-ylmethyl)phenyl]-5-(oxan-4-yl)-3,4-dihydro-2H-1,5-benzoxazepine-9-carboxamide?

The InChIKey is RASFZYACAAOCEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42N4O5/c1-23-18-24(2)36-34(40)30(23)21-35-33(39)29-19-27(26-6-4-25(5-7-26)22-37-11-16-42-17-12-37)20-31-32(29)43-13-3-10-38(31)28-8-14-41-15-9-28/h4-7,18-20,28H,3,8-17,21-22H2,1-2H3,(H,35,39)(H,36,40).

What are the key properties of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[4-(morpholin-4-ylmethyl)phenyl]-5-(oxan-4-yl)-3,4-dihydro-2H-1,5-benzoxazepine-9-carboxamide?

N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[4-(morpholin-4-ylmethyl)phenyl]-5-(oxan-4-yl)-3,4-dihydro-2H-1,5-benzoxazepine-9-carboxamide has a molecular weight of 586.73 g/mol, XLogP of 4.19, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[4-(morpholin-4-ylmethyl)phenyl]-5-(oxan-4-yl)-3,4-dihydro-2H-1,5-benzoxazepine-9-carboxamide is sourced from PubChem (CID 135564153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).