N-(2-hydroxyethyl)-6-methoxy-N-methyl-5-[[3-[[3-[1-(methylamino)ethyl]oxiran-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]methyl]naphthalene-2-carboxamide

C30H36N4O6 — CID 123791515

About N-(2-hydroxyethyl)-6-methoxy-N-methyl-5-[[3-[[3-[1-(methylamino)ethyl]oxiran-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]methyl]naphthalene-2-carboxamide

N-(2-hydroxyethyl)-6-methoxy-N-methyl-5-[[3-[[3-[1-(methylamino)ethyl]oxiran-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]methyl]naphthalene-2-carboxamide (PubChem CID 123791515) has the molecular formula C30H36N4O6 and a molecular weight of 548.64 g/mol. Its IUPAC name is N-(2-hydroxyethyl)-6-methoxy-N-methyl-5-[[3-[[3-[1-(methylamino)ethyl]oxiran-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]methyl]naphthalene-2-carboxamide.

Molecular Properties

• Compound Name: N-(2-hydroxyethyl)-6-methoxy-N-methyl-5-[[3-[[3-[1-(methylamino)ethyl]oxiran-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]methyl]naphthalene-2-carboxamide
• PubChem CID: 123791515
• Molecular Formula: C30H36N4O6
• Molecular Weight: 548.64 g/mol
• Exact Mass: 548.26
• IUPAC Name: N-(2-hydroxyethyl)-6-methoxy-N-methyl-5-[[3-[[3-[1-(methylamino)ethyl]oxiran-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]methyl]naphthalene-2-carboxamide
• SMILES: CNC(C)C1OC1NC1COc2ccccc2N(Cc2c(OC)ccc3cc(C(=O)N(C)CCO)ccc23)C1=O
• InChI: InChI=1S/C30H36N4O6/c1-18(31-2)27-28(40-27)32-23-17-39-26-8-6-5-7-24(26)34(30(23)37)16-22-21-11-9-20(29(36)33(3)13-14-35)15-19(21)10-12-25(22)38-4/h5-12,15,18,23,27-28,31-32,35H,13-14,16-17H2,1-4H3
• InChIKey: KPNHGLXINNLAPH-UHFFFAOYSA-N
• XLogP: 2.13
• TPSA: 115.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.64
LogP ≤ 5	2.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxyethyl)-6-methoxy-N-methyl-5-[[3-[[3-[1-(methylamino)ethyl]oxiran-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]methyl]naphthalene-2-carboxamide?

The IUPAC name of N-(2-hydroxyethyl)-6-methoxy-N-methyl-5-[[3-[[3-[1-(methylamino)ethyl]oxiran-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]methyl]naphthalene-2-carboxamide (CID 123791515) is N-(2-hydroxyethyl)-6-methoxy-N-methyl-5-[[3-[[3-[1-(methylamino)ethyl]oxiran-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]methyl]naphthalene-2-carboxamide.

What is the SMILES notation for N-(2-hydroxyethyl)-6-methoxy-N-methyl-5-[[3-[[3-[1-(methylamino)ethyl]oxiran-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]methyl]naphthalene-2-carboxamide?

The canonical SMILES for N-(2-hydroxyethyl)-6-methoxy-N-methyl-5-[[3-[[3-[1-(methylamino)ethyl]oxiran-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]methyl]naphthalene-2-carboxamide is CNC(C)C1OC1NC1COc2ccccc2N(Cc2c(OC)ccc3cc(C(=O)N(C)CCO)ccc23)C1=O.

What is the InChIKey of N-(2-hydroxyethyl)-6-methoxy-N-methyl-5-[[3-[[3-[1-(methylamino)ethyl]oxiran-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]methyl]naphthalene-2-carboxamide?

The InChIKey is KPNHGLXINNLAPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N4O6/c1-18(31-2)27-28(40-27)32-23-17-39-26-8-6-5-7-24(26)34(30(23)37)16-22-21-11-9-20(29(36)33(3)13-14-35)15-19(21)10-12-25(22)38-4/h5-12,15,18,23,27-28,31-32,35H,13-14,16-17H2,1-4H3.

What are the key properties of N-(2-hydroxyethyl)-6-methoxy-N-methyl-5-[[3-[[3-[1-(methylamino)ethyl]oxiran-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]methyl]naphthalene-2-carboxamide?

N-(2-hydroxyethyl)-6-methoxy-N-methyl-5-[[3-[[3-[1-(methylamino)ethyl]oxiran-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]methyl]naphthalene-2-carboxamide has a molecular weight of 548.64 g/mol, XLogP of 2.13, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-hydroxyethyl)-6-methoxy-N-methyl-5-[[3-[[3-[1-(methylamino)ethyl]oxiran-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]methyl]naphthalene-2-carboxamide is sourced from PubChem (CID 123791515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).