(3S)-2-[(4S)-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

C20H17FN2O4 — CID 125132896

IUPAC(3S)-2-[(4S)-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESO=C1C[C@H](C(=O)N2Cc3ccccc3C[C@H]2C(=O)O)c2ccc(F)cc2N1
InChIInChI=1S/C20H17FN2O4/c21-13-5-6-14-15(9-18(24)22-16(14)8-13)19(25)23-10-12-4-2-1-3-11(12)7-17(23)20(26)27/h1-6,8,15,17H,7,9-10H2,(H,22,24)(H,26,27)/t15-,17-/m0/s1
InChIKeySOGADDZQUODUBA-RDJZCZTQSA-N
MW368.36 g/mol
LogP2.29
Rot. Bonds2

About (3S)-2-[(4S)-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

(3S)-2-[(4S)-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 125132896) has the molecular formula C20H17FN2O4 and a molecular weight of 368.36 g/mol. Its IUPAC name is (3S)-2-[(4S)-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-2-[(4S)-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
PubChem CID125132896
Molecular FormulaC20H17FN2O4
Molecular Weight368.36 g/mol
Exact Mass368.12
IUPAC Name(3S)-2-[(4S)-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESO=C1C[C@H](C(=O)N2Cc3ccccc3C[C@H]2C(=O)O)c2ccc(F)cc2N1
InChIInChI=1S/C20H17FN2O4/c21-13-5-6-14-15(9-18(24)22-16(14)8-13)19(25)23-10-12-4-2-1-3-11(12)7-17(23)20(26)27/h1-6,8,15,17H,7,9-10H2,(H,22,24)(H,26,27)/t15-,17-/m0/s1
InChIKeySOGADDZQUODUBA-RDJZCZTQSA-N
XLogP2.29
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.36
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-2-[(4S)-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of (3S)-2-[(4S)-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 125132896) is (3S)-2-[(4S)-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for (3S)-2-[(4S)-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for (3S)-2-[(4S)-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is O=C1C[C@H](C(=O)N2Cc3ccccc3C[C@H]2C(=O)O)c2ccc(F)cc2N1.
What is the InChIKey of (3S)-2-[(4S)-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is SOGADDZQUODUBA-RDJZCZTQSA-N. The full InChI is InChI=1S/C20H17FN2O4/c21-13-5-6-14-15(9-18(24)22-16(14)8-13)19(25)23-10-12-4-2-1-3-11(12)7-17(23)20(26)27/h1-6,8,15,17H,7,9-10H2,(H,22,24)(H,26,27)/t15-,17-/m0/s1.
What are the key properties of (3S)-2-[(4S)-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
(3S)-2-[(4S)-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 368.36 g/mol, XLogP of 2.29, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-[(4S)-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 125132896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).