6-[(3-chloro-2-fluorophenyl)methyl]-1-(1-hydroxy-3,3-dimethylbutan-2-yl)-4-oxo-7-[3-(2-oxopyrrolidin-1-yl)propylamino]-1,8-naphthyridine-3-carboxylic acid

C29H34ClFN4O5 — CID 66985508

IUPAC6-[(3-chloro-2-fluorophenyl)methyl]-1-(1-hydroxy-3,3-dimethylbutan-2-yl)-4-oxo-7-[3-(2-oxopyrrolidin-1-yl)propylamino]-1,8-naphthyridine-3-carboxylic acid
SMILESCC(C)(C)C(CO)n1cc(C(=O)O)c(=O)c2cc(Cc3cccc(Cl)c3F)c(NCCCN3CCCC3=O)nc21
InChIInChI=1S/C29H34ClFN4O5/c1-29(2,3)22(16-36)35-15-20(28(39)40)25(38)19-14-18(13-17-7-4-8-21(30)24(17)31)26(33-27(19)35)32-10-6-12-34-11-5-9-23(34)37/h4,7-8,14-15,22,36H,5-6,9-13,16H2,1-3H3,(H,32,33)(H,39,40)
InChIKeyHAXOHCHIKARRND-UHFFFAOYSA-N
MW573.07 g/mol
LogP4.48
Rot. Bonds10

About 6-[(3-chloro-2-fluorophenyl)methyl]-1-(1-hydroxy-3,3-dimethylbutan-2-yl)-4-oxo-7-[3-(2-oxopyrrolidin-1-yl)propylamino]-1,8-naphthyridine-3-carboxylic acid

6-[(3-chloro-2-fluorophenyl)methyl]-1-(1-hydroxy-3,3-dimethylbutan-2-yl)-4-oxo-7-[3-(2-oxopyrrolidin-1-yl)propylamino]-1,8-naphthyridine-3-carboxylic acid (PubChem CID 66985508) has the molecular formula C29H34ClFN4O5 and a molecular weight of 573.07 g/mol. Its IUPAC name is 6-[(3-chloro-2-fluorophenyl)methyl]-1-(1-hydroxy-3,3-dimethylbutan-2-yl)-4-oxo-7-[3-(2-oxopyrrolidin-1-yl)propylamino]-1,8-naphthyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[(3-chloro-2-fluorophenyl)methyl]-1-(1-hydroxy-3,3-dimethylbutan-2-yl)-4-oxo-7-[3-(2-oxopyrrolidin-1-yl)propylamino]-1,8-naphthyridine-3-carboxylic acid
PubChem CID66985508
Molecular FormulaC29H34ClFN4O5
Molecular Weight573.07 g/mol
Exact Mass572.22
IUPAC Name6-[(3-chloro-2-fluorophenyl)methyl]-1-(1-hydroxy-3,3-dimethylbutan-2-yl)-4-oxo-7-[3-(2-oxopyrrolidin-1-yl)propylamino]-1,8-naphthyridine-3-carboxylic acid
SMILESCC(C)(C)C(CO)n1cc(C(=O)O)c(=O)c2cc(Cc3cccc(Cl)c3F)c(NCCCN3CCCC3=O)nc21
InChIInChI=1S/C29H34ClFN4O5/c1-29(2,3)22(16-36)35-15-20(28(39)40)25(38)19-14-18(13-17-7-4-8-21(30)24(17)31)26(33-27(19)35)32-10-6-12-34-11-5-9-23(34)37/h4,7-8,14-15,22,36H,5-6,9-13,16H2,1-3H3,(H,32,33)(H,39,40)
InChIKeyHAXOHCHIKARRND-UHFFFAOYSA-N
XLogP4.48
TPSA124.76 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.07
LogP ≤ 54.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(3-chloro-2-fluorophenyl)methyl]-1-(1-hydroxy-3,3-dimethylbutan-2-yl)-4-oxo-7-[3-(2-oxopyrrolidin-1-yl)propylamino]-1,8-naphthyridine-3-carboxylic acid?
The IUPAC name of 6-[(3-chloro-2-fluorophenyl)methyl]-1-(1-hydroxy-3,3-dimethylbutan-2-yl)-4-oxo-7-[3-(2-oxopyrrolidin-1-yl)propylamino]-1,8-naphthyridine-3-carboxylic acid (CID 66985508) is 6-[(3-chloro-2-fluorophenyl)methyl]-1-(1-hydroxy-3,3-dimethylbutan-2-yl)-4-oxo-7-[3-(2-oxopyrrolidin-1-yl)propylamino]-1,8-naphthyridine-3-carboxylic acid.
What is the SMILES notation for 6-[(3-chloro-2-fluorophenyl)methyl]-1-(1-hydroxy-3,3-dimethylbutan-2-yl)-4-oxo-7-[3-(2-oxopyrrolidin-1-yl)propylamino]-1,8-naphthyridine-3-carboxylic acid?
The canonical SMILES for 6-[(3-chloro-2-fluorophenyl)methyl]-1-(1-hydroxy-3,3-dimethylbutan-2-yl)-4-oxo-7-[3-(2-oxopyrrolidin-1-yl)propylamino]-1,8-naphthyridine-3-carboxylic acid is CC(C)(C)C(CO)n1cc(C(=O)O)c(=O)c2cc(Cc3cccc(Cl)c3F)c(NCCCN3CCCC3=O)nc21.
What is the InChIKey of 6-[(3-chloro-2-fluorophenyl)methyl]-1-(1-hydroxy-3,3-dimethylbutan-2-yl)-4-oxo-7-[3-(2-oxopyrrolidin-1-yl)propylamino]-1,8-naphthyridine-3-carboxylic acid?
The InChIKey is HAXOHCHIKARRND-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34ClFN4O5/c1-29(2,3)22(16-36)35-15-20(28(39)40)25(38)19-14-18(13-17-7-4-8-21(30)24(17)31)26(33-27(19)35)32-10-6-12-34-11-5-9-23(34)37/h4,7-8,14-15,22,36H,5-6,9-13,16H2,1-3H3,(H,32,33)(H,39,40).
What are the key properties of 6-[(3-chloro-2-fluorophenyl)methyl]-1-(1-hydroxy-3,3-dimethylbutan-2-yl)-4-oxo-7-[3-(2-oxopyrrolidin-1-yl)propylamino]-1,8-naphthyridine-3-carboxylic acid?
6-[(3-chloro-2-fluorophenyl)methyl]-1-(1-hydroxy-3,3-dimethylbutan-2-yl)-4-oxo-7-[3-(2-oxopyrrolidin-1-yl)propylamino]-1,8-naphthyridine-3-carboxylic acid has a molecular weight of 573.07 g/mol, XLogP of 4.48, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-chloro-2-fluorophenyl)methyl]-1-(1-hydroxy-3,3-dimethylbutan-2-yl)-4-oxo-7-[3-(2-oxopyrrolidin-1-yl)propylamino]-1,8-naphthyridine-3-carboxylic acid is sourced from PubChem (CID 66985508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).