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

IUPAC3-acetyl-1-cyclopropyl-6-fluoro-7-[(3E)-3-methoxyimino-4-[(naphthalen-1-ylmethylideneamino)methyl]pyrrolidin-1-yl]-1,8-naphthyridin-4-one
SMILESCO/N=C1/CN(c2nc3c(cc2F)c(=O)c(C(C)=O)cn3C2CC2)CC1C/N=C/c1cccc2ccccc12
InChIInChI=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-
InChIKeyIZXQHFIAIHPXRX-QKBNKHAFSA-N
MW525.58 g/mol
LogP4.78
Rot. Bonds7

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 Name3-acetyl-1-cyclopropyl-6-fluoro-7-[(3E)-3-methoxyimino-4-[(naphthalen-1-ylmethylideneamino)methyl]pyrrolidin-1-yl]-1,8-naphthyridin-4-one
PubChem CID90763797
Molecular FormulaC30H28FN5O3
Molecular Weight525.58 g/mol
Exact Mass525.22
IUPAC Name3-acetyl-1-cyclopropyl-6-fluoro-7-[(3E)-3-methoxyimino-4-[(naphthalen-1-ylmethylideneamino)methyl]pyrrolidin-1-yl]-1,8-naphthyridin-4-one
SMILESCO/N=C1/CN(c2nc3c(cc2F)c(=O)c(C(C)=O)cn3C2CC2)CC1C/N=C/c1cccc2ccccc12
InChIInChI=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-
InChIKeyIZXQHFIAIHPXRX-QKBNKHAFSA-N
XLogP4.78
TPSA89.15 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.58
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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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).