(3R)-7-[(3S)-3-(aminomethyl)-4-methoxyiminopyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-2-oxo-3,4-dihydro-1,8-naphthyridine-3-carboxylic acid

C18H22FN5O4 — CID 87998794

IUPAC(3R)-7-[(3S)-3-(aminomethyl)-4-methoxyiminopyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-2-oxo-3,4-dihydro-1,8-naphthyridine-3-carboxylic acid
SMILESCON=C1CN(c2nc3c(cc2F)C[C@@H](C(=O)O)C(=O)N3C2CC2)C[C@@H]1CN
InChIInChI=1S/C18H22FN5O4/c1-28-22-14-8-23(7-10(14)6-20)16-13(19)5-9-4-12(18(26)27)17(25)24(11-2-3-11)15(9)21-16/h5,10-12H,2-4,6-8,20H2,1H3,(H,26,27)/t10-,12+/m0/s1
InChIKeyRYPKZMPPGOWLJV-CMPLNLGQSA-N
MW391.40 g/mol
LogP0.37
Rot. Bonds5

About (3R)-7-[(3S)-3-(aminomethyl)-4-methoxyiminopyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-2-oxo-3,4-dihydro-1,8-naphthyridine-3-carboxylic acid

(3R)-7-[(3S)-3-(aminomethyl)-4-methoxyiminopyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-2-oxo-3,4-dihydro-1,8-naphthyridine-3-carboxylic acid (PubChem CID 87998794) has the molecular formula C18H22FN5O4 and a molecular weight of 391.40 g/mol. Its IUPAC name is (3R)-7-[(3S)-3-(aminomethyl)-4-methoxyiminopyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-2-oxo-3,4-dihydro-1,8-naphthyridine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-7-[(3S)-3-(aminomethyl)-4-methoxyiminopyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-2-oxo-3,4-dihydro-1,8-naphthyridine-3-carboxylic acid
PubChem CID87998794
Molecular FormulaC18H22FN5O4
Molecular Weight391.40 g/mol
Exact Mass391.17
IUPAC Name(3R)-7-[(3S)-3-(aminomethyl)-4-methoxyiminopyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-2-oxo-3,4-dihydro-1,8-naphthyridine-3-carboxylic acid
SMILESCON=C1CN(c2nc3c(cc2F)C[C@@H](C(=O)O)C(=O)N3C2CC2)C[C@@H]1CN
InChIInChI=1S/C18H22FN5O4/c1-28-22-14-8-23(7-10(14)6-20)16-13(19)5-9-4-12(18(26)27)17(25)24(11-2-3-11)15(9)21-16/h5,10-12H,2-4,6-8,20H2,1H3,(H,26,27)/t10-,12+/m0/s1
InChIKeyRYPKZMPPGOWLJV-CMPLNLGQSA-N
XLogP0.37
TPSA121.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.40
LogP ≤ 50.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'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 (3R)-7-[(3S)-3-(aminomethyl)-4-methoxyiminopyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-2-oxo-3,4-dihydro-1,8-naphthyridine-3-carboxylic acid?
The IUPAC name of (3R)-7-[(3S)-3-(aminomethyl)-4-methoxyiminopyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-2-oxo-3,4-dihydro-1,8-naphthyridine-3-carboxylic acid (CID 87998794) is (3R)-7-[(3S)-3-(aminomethyl)-4-methoxyiminopyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-2-oxo-3,4-dihydro-1,8-naphthyridine-3-carboxylic acid.
What is the SMILES notation for (3R)-7-[(3S)-3-(aminomethyl)-4-methoxyiminopyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-2-oxo-3,4-dihydro-1,8-naphthyridine-3-carboxylic acid?
The canonical SMILES for (3R)-7-[(3S)-3-(aminomethyl)-4-methoxyiminopyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-2-oxo-3,4-dihydro-1,8-naphthyridine-3-carboxylic acid is CON=C1CN(c2nc3c(cc2F)C[C@@H](C(=O)O)C(=O)N3C2CC2)C[C@@H]1CN.
What is the InChIKey of (3R)-7-[(3S)-3-(aminomethyl)-4-methoxyiminopyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-2-oxo-3,4-dihydro-1,8-naphthyridine-3-carboxylic acid?
The InChIKey is RYPKZMPPGOWLJV-CMPLNLGQSA-N. The full InChI is InChI=1S/C18H22FN5O4/c1-28-22-14-8-23(7-10(14)6-20)16-13(19)5-9-4-12(18(26)27)17(25)24(11-2-3-11)15(9)21-16/h5,10-12H,2-4,6-8,20H2,1H3,(H,26,27)/t10-,12+/m0/s1.
What are the key properties of (3R)-7-[(3S)-3-(aminomethyl)-4-methoxyiminopyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-2-oxo-3,4-dihydro-1,8-naphthyridine-3-carboxylic acid?
(3R)-7-[(3S)-3-(aminomethyl)-4-methoxyiminopyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-2-oxo-3,4-dihydro-1,8-naphthyridine-3-carboxylic acid has a molecular weight of 391.40 g/mol, XLogP of 0.37, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-7-[(3S)-3-(aminomethyl)-4-methoxyiminopyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-2-oxo-3,4-dihydro-1,8-naphthyridine-3-carboxylic acid is sourced from PubChem (CID 87998794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).