N-[4-[3-(3-iminobutanoyl)-7,8-dimethoxy-4-methyl-4,5-dihydro-2,3-benzodiazepin-1-yl]phenyl]-2-morpholin-4-ylacetamide

C28H35N5O5 — CID 123529983

About N-[4-[3-(3-iminobutanoyl)-7,8-dimethoxy-4-methyl-4,5-dihydro-2,3-benzodiazepin-1-yl]phenyl]-2-morpholin-4-ylacetamide

N-[4-[3-(3-iminobutanoyl)-7,8-dimethoxy-4-methyl-4,5-dihydro-2,3-benzodiazepin-1-yl]phenyl]-2-morpholin-4-ylacetamide (PubChem CID 123529983) has the molecular formula C28H35N5O5 and a molecular weight of 521.62 g/mol. Its IUPAC name is N-[4-[3-(3-iminobutanoyl)-7,8-dimethoxy-4-methyl-4,5-dihydro-2,3-benzodiazepin-1-yl]phenyl]-2-morpholin-4-ylacetamide.

Molecular Properties

• Compound Name: N-[4-[3-(3-iminobutanoyl)-7,8-dimethoxy-4-methyl-4,5-dihydro-2,3-benzodiazepin-1-yl]phenyl]-2-morpholin-4-ylacetamide
• PubChem CID: 123529983
• Molecular Formula: C28H35N5O5
• Molecular Weight: 521.62 g/mol
• Exact Mass: 521.26
• IUPAC Name: N-[4-[3-(3-iminobutanoyl)-7,8-dimethoxy-4-methyl-4,5-dihydro-2,3-benzodiazepin-1-yl]phenyl]-2-morpholin-4-ylacetamide
• SMILES: [H]/N=C(\C)CC(=O)N1N=C(c2ccc(NC(=O)CN3CCOCC3)cc2)c2cc(OC)c(OC)cc2CC1C
• InChI: InChI=1S/C28H35N5O5/c1-18(29)13-27(35)33-19(2)14-21-15-24(36-3)25(37-4)16-23(21)28(31-33)20-5-7-22(8-6-20)30-26(34)17-32-9-11-38-12-10-32/h5-8,15-16,19,29H,9-14,17H2,1-4H3,(H,30,34)/b29-18+
• InChIKey: IXSJPUFMVSQRLF-RDRPBHBLSA-N
• XLogP: 2.93
• TPSA: 116.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.62
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(3-iminobutanoyl)-7,8-dimethoxy-4-methyl-4,5-dihydro-2,3-benzodiazepin-1-yl]phenyl]-2-morpholin-4-ylacetamide?

The IUPAC name of N-[4-[3-(3-iminobutanoyl)-7,8-dimethoxy-4-methyl-4,5-dihydro-2,3-benzodiazepin-1-yl]phenyl]-2-morpholin-4-ylacetamide (CID 123529983) is N-[4-[3-(3-iminobutanoyl)-7,8-dimethoxy-4-methyl-4,5-dihydro-2,3-benzodiazepin-1-yl]phenyl]-2-morpholin-4-ylacetamide.

What is the SMILES notation for N-[4-[3-(3-iminobutanoyl)-7,8-dimethoxy-4-methyl-4,5-dihydro-2,3-benzodiazepin-1-yl]phenyl]-2-morpholin-4-ylacetamide?

The canonical SMILES for N-[4-[3-(3-iminobutanoyl)-7,8-dimethoxy-4-methyl-4,5-dihydro-2,3-benzodiazepin-1-yl]phenyl]-2-morpholin-4-ylacetamide is [H]/N=C(\C)CC(=O)N1N=C(c2ccc(NC(=O)CN3CCOCC3)cc2)c2cc(OC)c(OC)cc2CC1C.

What is the InChIKey of N-[4-[3-(3-iminobutanoyl)-7,8-dimethoxy-4-methyl-4,5-dihydro-2,3-benzodiazepin-1-yl]phenyl]-2-morpholin-4-ylacetamide?

The InChIKey is IXSJPUFMVSQRLF-RDRPBHBLSA-N. The full InChI is InChI=1S/C28H35N5O5/c1-18(29)13-27(35)33-19(2)14-21-15-24(36-3)25(37-4)16-23(21)28(31-33)20-5-7-22(8-6-20)30-26(34)17-32-9-11-38-12-10-32/h5-8,15-16,19,29H,9-14,17H2,1-4H3,(H,30,34)/b29-18+.

What are the key properties of N-[4-[3-(3-iminobutanoyl)-7,8-dimethoxy-4-methyl-4,5-dihydro-2,3-benzodiazepin-1-yl]phenyl]-2-morpholin-4-ylacetamide?

N-[4-[3-(3-iminobutanoyl)-7,8-dimethoxy-4-methyl-4,5-dihydro-2,3-benzodiazepin-1-yl]phenyl]-2-morpholin-4-ylacetamide has a molecular weight of 521.62 g/mol, XLogP of 2.93, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[3-(3-iminobutanoyl)-7,8-dimethoxy-4-methyl-4,5-dihydro-2,3-benzodiazepin-1-yl]phenyl]-2-morpholin-4-ylacetamide is sourced from PubChem (CID 123529983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).