3-acetyl-1-cyclopropyl-6-fluoro-7-[(3E)-3-methoxyimino-4-[(naphthalen-1-ylmethylideneamino)methyl]pyrrolidin-1-yl]-1,8-naphthyridin-4-one

C30H28FN5O3 — CID 90763797

About 3-acetyl-1-cyclopropyl-6-fluoro-7-[(3E)-3-methoxyimino-4-[(naphthalen-1-ylmethylideneamino)methyl]pyrrolidin-1-yl]-1,8-naphthyridin-4-one

3-acetyl-1-cyclopropyl-6-fluoro-7-[(3E)-3-methoxyimino-4-[(naphthalen-1-ylmethylideneamino)methyl]pyrrolidin-1-yl]-1,8-naphthyridin-4-one (PubChem CID 90763797) has the molecular formula C30H28FN5O3 and a molecular weight of 525.58 g/mol. Its IUPAC name is 3-acetyl-1-cyclopropyl-6-fluoro-7-[(3E)-3-methoxyimino-4-[(naphthalen-1-ylmethylideneamino)methyl]pyrrolidin-1-yl]-1,8-naphthyridin-4-one.

Molecular Properties

• Compound Name: 3-acetyl-1-cyclopropyl-6-fluoro-7-[(3E)-3-methoxyimino-4-[(naphthalen-1-ylmethylideneamino)methyl]pyrrolidin-1-yl]-1,8-naphthyridin-4-one
• PubChem CID: 90763797
• Molecular Formula: C30H28FN5O3
• Molecular Weight: 525.58 g/mol
• Exact Mass: 525.22
• IUPAC Name: 3-acetyl-1-cyclopropyl-6-fluoro-7-[(3E)-3-methoxyimino-4-[(naphthalen-1-ylmethylideneamino)methyl]pyrrolidin-1-yl]-1,8-naphthyridin-4-one
• SMILES: CO/N=C1/CN(c2nc3c(cc2F)c(=O)c(C(C)=O)cn3C2CC2)CC1C/N=C/c1cccc2ccccc12
• InChI: InChI=1S/C30H28FN5O3/c1-18(37)25-16-36(22-10-11-22)29-24(28(25)38)12-26(31)30(33-29)35-15-21(27(17-35)34-39-2)14-32-13-20-8-5-7-19-6-3-4-9-23(19)20/h3-9,12-13,16,21-22H,10-11,14-15,17H2,1-2H3/b32-13+,34-27-
• InChIKey: IZXQHFIAIHPXRX-QKBNKHAFSA-N
• XLogP: 4.78
• TPSA: 89.15 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.58
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-1-cyclopropyl-6-fluoro-7-[(3E)-3-methoxyimino-4-[(naphthalen-1-ylmethylideneamino)methyl]pyrrolidin-1-yl]-1,8-naphthyridin-4-one?

The IUPAC name of 3-acetyl-1-cyclopropyl-6-fluoro-7-[(3E)-3-methoxyimino-4-[(naphthalen-1-ylmethylideneamino)methyl]pyrrolidin-1-yl]-1,8-naphthyridin-4-one (CID 90763797) is 3-acetyl-1-cyclopropyl-6-fluoro-7-[(3E)-3-methoxyimino-4-[(naphthalen-1-ylmethylideneamino)methyl]pyrrolidin-1-yl]-1,8-naphthyridin-4-one.

What is the SMILES notation for 3-acetyl-1-cyclopropyl-6-fluoro-7-[(3E)-3-methoxyimino-4-[(naphthalen-1-ylmethylideneamino)methyl]pyrrolidin-1-yl]-1,8-naphthyridin-4-one?

The canonical SMILES for 3-acetyl-1-cyclopropyl-6-fluoro-7-[(3E)-3-methoxyimino-4-[(naphthalen-1-ylmethylideneamino)methyl]pyrrolidin-1-yl]-1,8-naphthyridin-4-one is CO/N=C1/CN(c2nc3c(cc2F)c(=O)c(C(C)=O)cn3C2CC2)CC1C/N=C/c1cccc2ccccc12.

What is the InChIKey of 3-acetyl-1-cyclopropyl-6-fluoro-7-[(3E)-3-methoxyimino-4-[(naphthalen-1-ylmethylideneamino)methyl]pyrrolidin-1-yl]-1,8-naphthyridin-4-one?

The InChIKey is IZXQHFIAIHPXRX-QKBNKHAFSA-N. The full InChI is InChI=1S/C30H28FN5O3/c1-18(37)25-16-36(22-10-11-22)29-24(28(25)38)12-26(31)30(33-29)35-15-21(27(17-35)34-39-2)14-32-13-20-8-5-7-19-6-3-4-9-23(19)20/h3-9,12-13,16,21-22H,10-11,14-15,17H2,1-2H3/b32-13+,34-27-.

What are the key properties of 3-acetyl-1-cyclopropyl-6-fluoro-7-[(3E)-3-methoxyimino-4-[(naphthalen-1-ylmethylideneamino)methyl]pyrrolidin-1-yl]-1,8-naphthyridin-4-one?

3-acetyl-1-cyclopropyl-6-fluoro-7-[(3E)-3-methoxyimino-4-[(naphthalen-1-ylmethylideneamino)methyl]pyrrolidin-1-yl]-1,8-naphthyridin-4-one has a molecular weight of 525.58 g/mol, XLogP of 4.78, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-acetyl-1-cyclopropyl-6-fluoro-7-[(3E)-3-methoxyimino-4-[(naphthalen-1-ylmethylideneamino)methyl]pyrrolidin-1-yl]-1,8-naphthyridin-4-one is sourced from PubChem (CID 90763797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).