N-cyclohexyl-8-(diethylamino)-3-oxo-2-propan-2-yl-4-(1,2,3,4-tetrahydronaphthalen-1-yl)-5H-1,4-benzoxazepine-5-carboxamide

C33H45N3O3 — CID 11214744

About N-cyclohexyl-8-(diethylamino)-3-oxo-2-propan-2-yl-4-(1,2,3,4-tetrahydronaphthalen-1-yl)-5H-1,4-benzoxazepine-5-carboxamide

N-cyclohexyl-8-(diethylamino)-3-oxo-2-propan-2-yl-4-(1,2,3,4-tetrahydronaphthalen-1-yl)-5H-1,4-benzoxazepine-5-carboxamide (PubChem CID 11214744) has the molecular formula C33H45N3O3 and a molecular weight of 531.74 g/mol. Its IUPAC name is N-cyclohexyl-8-(diethylamino)-3-oxo-2-propan-2-yl-4-(1,2,3,4-tetrahydronaphthalen-1-yl)-5H-1,4-benzoxazepine-5-carboxamide.

Molecular Properties

• Compound Name: N-cyclohexyl-8-(diethylamino)-3-oxo-2-propan-2-yl-4-(1,2,3,4-tetrahydronaphthalen-1-yl)-5H-1,4-benzoxazepine-5-carboxamide
• PubChem CID: 11214744
• Molecular Formula: C33H45N3O3
• Molecular Weight: 531.74 g/mol
• Exact Mass: 531.35
• IUPAC Name: N-cyclohexyl-8-(diethylamino)-3-oxo-2-propan-2-yl-4-(1,2,3,4-tetrahydronaphthalen-1-yl)-5H-1,4-benzoxazepine-5-carboxamide
• SMILES: CCN(CC)c1ccc2c(c1)OC(C(C)C)C(=O)N(C1CCCc3ccccc31)C2C(=O)NC1CCCCC1
• InChI: InChI=1S/C33H45N3O3/c1-5-35(6-2)25-19-20-27-29(21-25)39-31(22(3)4)33(38)36(28-18-12-14-23-13-10-11-17-26(23)28)30(27)32(37)34-24-15-8-7-9-16-24/h10-11,13,17,19-22,24,28,30-31H,5-9,12,14-16,18H2,1-4H3,(H,34,37)
• InChIKey: NPIPFBBCKUNTEA-UHFFFAOYSA-N
• XLogP: 6.35
• TPSA: 61.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.74
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-8-(diethylamino)-3-oxo-2-propan-2-yl-4-(1,2,3,4-tetrahydronaphthalen-1-yl)-5H-1,4-benzoxazepine-5-carboxamide?

The IUPAC name of N-cyclohexyl-8-(diethylamino)-3-oxo-2-propan-2-yl-4-(1,2,3,4-tetrahydronaphthalen-1-yl)-5H-1,4-benzoxazepine-5-carboxamide (CID 11214744) is N-cyclohexyl-8-(diethylamino)-3-oxo-2-propan-2-yl-4-(1,2,3,4-tetrahydronaphthalen-1-yl)-5H-1,4-benzoxazepine-5-carboxamide.

What is the SMILES notation for N-cyclohexyl-8-(diethylamino)-3-oxo-2-propan-2-yl-4-(1,2,3,4-tetrahydronaphthalen-1-yl)-5H-1,4-benzoxazepine-5-carboxamide?

The canonical SMILES for N-cyclohexyl-8-(diethylamino)-3-oxo-2-propan-2-yl-4-(1,2,3,4-tetrahydronaphthalen-1-yl)-5H-1,4-benzoxazepine-5-carboxamide is CCN(CC)c1ccc2c(c1)OC(C(C)C)C(=O)N(C1CCCc3ccccc31)C2C(=O)NC1CCCCC1.

What is the InChIKey of N-cyclohexyl-8-(diethylamino)-3-oxo-2-propan-2-yl-4-(1,2,3,4-tetrahydronaphthalen-1-yl)-5H-1,4-benzoxazepine-5-carboxamide?

The InChIKey is NPIPFBBCKUNTEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H45N3O3/c1-5-35(6-2)25-19-20-27-29(21-25)39-31(22(3)4)33(38)36(28-18-12-14-23-13-10-11-17-26(23)28)30(27)32(37)34-24-15-8-7-9-16-24/h10-11,13,17,19-22,24,28,30-31H,5-9,12,14-16,18H2,1-4H3,(H,34,37).

What are the key properties of N-cyclohexyl-8-(diethylamino)-3-oxo-2-propan-2-yl-4-(1,2,3,4-tetrahydronaphthalen-1-yl)-5H-1,4-benzoxazepine-5-carboxamide?

N-cyclohexyl-8-(diethylamino)-3-oxo-2-propan-2-yl-4-(1,2,3,4-tetrahydronaphthalen-1-yl)-5H-1,4-benzoxazepine-5-carboxamide has a molecular weight of 531.74 g/mol, XLogP of 6.35, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclohexyl-8-(diethylamino)-3-oxo-2-propan-2-yl-4-(1,2,3,4-tetrahydronaphthalen-1-yl)-5H-1,4-benzoxazepine-5-carboxamide is sourced from PubChem (CID 11214744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).