sodium trans-(1R,2R)-2-[4-[3-[3-(cyclopropylcarbamoyl)-4-oxo-1,8-naphthyridin-1-yl]phenyl]-2-fluorophenyl]cyclopropane-1-carboxylate

C28H21FN3NaO4 — CID 23687341

IUPACsodium trans-(1R,2R)-2-[4-[3-[3-(cyclopropylcarbamoyl)-4-oxo-1,8-naphthyridin-1-yl]phenyl]-2-fluorophenyl]cyclopropane-1-carboxylate
SMILESO=C(NC1CC1)c1cn(-c2cccc(-c3ccc([C@@H]4C[C@H]4C(=O)[O-])c(F)c3)c2)c2ncccc2c1=O.[Na+]
InChIInChI=1S/C28H22FN3O4.Na/c29-24-12-16(6-9-19(24)21-13-22(21)28(35)36)15-3-1-4-18(11-15)32-14-23(27(34)31-17-7-8-17)25(33)20-5-2-10-30-26(20)32;/h1-6,9-12,14,17,21-22H,7-8,13H2,(H,31,34)(H,35,36);/q;+1/p-1/t21-,22+;/m0./s1
InChIKeyKJLAICCEMQRZCH-UMIAIAFLSA-M
MW505.48 g/mol
LogP-0.06
Rot. Bonds6

About sodium trans-(1R,2R)-2-[4-[3-[3-(cyclopropylcarbamoyl)-4-oxo-1,8-naphthyridin-1-yl]phenyl]-2-fluorophenyl]cyclopropane-1-carboxylate

sodium trans-(1R,2R)-2-[4-[3-[3-(cyclopropylcarbamoyl)-4-oxo-1,8-naphthyridin-1-yl]phenyl]-2-fluorophenyl]cyclopropane-1-carboxylate (PubChem CID 23687341) has the molecular formula C28H21FN3NaO4 and a molecular weight of 505.48 g/mol. Its IUPAC name is sodium trans-(1R,2R)-2-[4-[3-[3-(cyclopropylcarbamoyl)-4-oxo-1,8-naphthyridin-1-yl]phenyl]-2-fluorophenyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Namesodium trans-(1R,2R)-2-[4-[3-[3-(cyclopropylcarbamoyl)-4-oxo-1,8-naphthyridin-1-yl]phenyl]-2-fluorophenyl]cyclopropane-1-carboxylate
PubChem CID23687341
Molecular FormulaC28H21FN3NaO4
Molecular Weight505.48 g/mol
Exact Mass505.14
IUPAC Namesodium trans-(1R,2R)-2-[4-[3-[3-(cyclopropylcarbamoyl)-4-oxo-1,8-naphthyridin-1-yl]phenyl]-2-fluorophenyl]cyclopropane-1-carboxylate
SMILESO=C(NC1CC1)c1cn(-c2cccc(-c3ccc([C@@H]4C[C@H]4C(=O)[O-])c(F)c3)c2)c2ncccc2c1=O.[Na+]
InChIInChI=1S/C28H22FN3O4.Na/c29-24-12-16(6-9-19(24)21-13-22(21)28(35)36)15-3-1-4-18(11-15)32-14-23(27(34)31-17-7-8-17)25(33)20-5-2-10-30-26(20)32;/h1-6,9-12,14,17,21-22H,7-8,13H2,(H,31,34)(H,35,36);/q;+1/p-1/t21-,22+;/m0./s1
InChIKeyKJLAICCEMQRZCH-UMIAIAFLSA-M
XLogP-0.06
TPSA104.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.48
LogP ≤ 5-0.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-[3-[3-(cyclopropylcarbamoyl)-4-oxo-1,8-naphthyridin-1-yl]phenyl]-2-fluorophenyl]acetic acid
CID 70317544
cis-(1R,2S)-2-[4-[3-[3-(cyclopropylcarbamoyl)-4-oxo-1,8-naphthyridin-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 10412173
trans-(1R,2R)-2-[4-[3-[3-(cyclopropylcarbamoyl)-4-oxo-1,8-naphthyridin-1-yl]phenyl]-2-methylphenyl]cyclopropane-1-carboxylic acid
CID 10480250
trans-(1R,2R)-2-[3-[3-[3-(cyclopropylcarbamoyl)-4-oxo-1,8-naphthyridin-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 69158736
(2R)-2-[4-[3-[3-(cyclopropylcarbamoyl)-4-oxo-1,8-naphthyridin-1-yl]phenyl]-2-fluorophenyl]butanoic acid
CID 70316680
N-cyclopropyl-4-oxo-1-(3-thiophen-3-ylphenyl)-1,8-naphthyridine-3-carboxamide
CID 10178284
N-cyclopropyl-1-[3-(1-oxidopyridin-1-ium-3-yl)phenyl]-4-oxo-1,8-naphthyridine-3-carboxamide
CID 10200871
1-[3-[4-(3-acetyl-1-bicyclo[1.1.1]pentanyl)phenyl]phenyl]-N-cyclopropyl-4-oxo-1,8-naphthyridine-3-carboxamide
CID 70345467
N-cyclopropyl-1-(3-hydroxyphenyl)-4-oxo-1,8-naphthyridine-3-carboxamide
CID 58870012
N-cyclopropyl-1-[3-(6-methyl-1-oxidopyridin-1-ium-3-yl)phenyl]-4-oxo-1,8-naphthyridine-3-carboxamide
CID 10136385
N-cyclopropyl-1-[3-(1-hydroxypyridin-1-ium-3-yl)phenyl]-4-oxo-1,8-naphthyridine-3-carboxamide
CID 91318440
ethyl 4-[3-[3-(cyclopropylcarbamoyl)-4-oxo-1,8-naphthyridin-1-yl]phenyl]benzoate
CID 69158388

Frequently Asked Questions

What is the IUPAC name of sodium trans-(1R,2R)-2-[4-[3-[3-(cyclopropylcarbamoyl)-4-oxo-1,8-naphthyridin-1-yl]phenyl]-2-fluorophenyl]cyclopropane-1-carboxylate?
The IUPAC name of sodium trans-(1R,2R)-2-[4-[3-[3-(cyclopropylcarbamoyl)-4-oxo-1,8-naphthyridin-1-yl]phenyl]-2-fluorophenyl]cyclopropane-1-carboxylate (CID 23687341) is sodium trans-(1R,2R)-2-[4-[3-[3-(cyclopropylcarbamoyl)-4-oxo-1,8-naphthyridin-1-yl]phenyl]-2-fluorophenyl]cyclopropane-1-carboxylate.
What is the SMILES notation for sodium trans-(1R,2R)-2-[4-[3-[3-(cyclopropylcarbamoyl)-4-oxo-1,8-naphthyridin-1-yl]phenyl]-2-fluorophenyl]cyclopropane-1-carboxylate?
The canonical SMILES for sodium trans-(1R,2R)-2-[4-[3-[3-(cyclopropylcarbamoyl)-4-oxo-1,8-naphthyridin-1-yl]phenyl]-2-fluorophenyl]cyclopropane-1-carboxylate is O=C(NC1CC1)c1cn(-c2cccc(-c3ccc([C@@H]4C[C@H]4C(=O)[O-])c(F)c3)c2)c2ncccc2c1=O.[Na+].
What is the InChIKey of sodium trans-(1R,2R)-2-[4-[3-[3-(cyclopropylcarbamoyl)-4-oxo-1,8-naphthyridin-1-yl]phenyl]-2-fluorophenyl]cyclopropane-1-carboxylate?
The InChIKey is KJLAICCEMQRZCH-UMIAIAFLSA-M. The full InChI is InChI=1S/C28H22FN3O4.Na/c29-24-12-16(6-9-19(24)21-13-22(21)28(35)36)15-3-1-4-18(11-15)32-14-23(27(34)31-17-7-8-17)25(33)20-5-2-10-30-26(20)32;/h1-6,9-12,14,17,21-22H,7-8,13H2,(H,31,34)(H,35,36);/q;+1/p-1/t21-,22+;/m0./s1.
What are the key properties of sodium trans-(1R,2R)-2-[4-[3-[3-(cyclopropylcarbamoyl)-4-oxo-1,8-naphthyridin-1-yl]phenyl]-2-fluorophenyl]cyclopropane-1-carboxylate?
sodium trans-(1R,2R)-2-[4-[3-[3-(cyclopropylcarbamoyl)-4-oxo-1,8-naphthyridin-1-yl]phenyl]-2-fluorophenyl]cyclopropane-1-carboxylate has a molecular weight of 505.48 g/mol, XLogP of -0.06, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium trans-(1R,2R)-2-[4-[3-[3-(cyclopropylcarbamoyl)-4-oxo-1,8-naphthyridin-1-yl]phenyl]-2-fluorophenyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 23687341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).