7-[4-[(2S)-2-amino-3,3-dimethylbutanoyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-2,3-dihydroquinolin-4-one

C22H31FN4O2 — CID 142694868

IUPAC7-[4-[(2S)-2-amino-3,3-dimethylbutanoyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-2,3-dihydroquinolin-4-one
SMILESCC(C)(C)[C@H](N)C(=O)N1CCN(c2cc3c(cc2F)C(=O)CCN3C2CC2)CC1
InChIInChI=1S/C22H31FN4O2/c1-22(2,3)20(24)21(29)26-10-8-25(9-11-26)18-13-17-15(12-16(18)23)19(28)6-7-27(17)14-4-5-14/h12-14,20H,4-11,24H2,1-3H3/t20-/m1/s1
InChIKeyOZNJAPFCNBZNOD-HXUWFJFHSA-N
MW402.51 g/mol
LogP2.40
Rot. Bonds3

About 7-[4-[(2S)-2-amino-3,3-dimethylbutanoyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-2,3-dihydroquinolin-4-one

7-[4-[(2S)-2-amino-3,3-dimethylbutanoyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-2,3-dihydroquinolin-4-one (PubChem CID 142694868) has the molecular formula C22H31FN4O2 and a molecular weight of 402.51 g/mol. Its IUPAC name is 7-[4-[(2S)-2-amino-3,3-dimethylbutanoyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-2,3-dihydroquinolin-4-one.

Molecular Properties

Compound Name7-[4-[(2S)-2-amino-3,3-dimethylbutanoyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-2,3-dihydroquinolin-4-one
PubChem CID142694868
Molecular FormulaC22H31FN4O2
Molecular Weight402.51 g/mol
Exact Mass402.24
IUPAC Name7-[4-[(2S)-2-amino-3,3-dimethylbutanoyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-2,3-dihydroquinolin-4-one
SMILESCC(C)(C)[C@H](N)C(=O)N1CCN(c2cc3c(cc2F)C(=O)CCN3C2CC2)CC1
InChIInChI=1S/C22H31FN4O2/c1-22(2,3)20(24)21(29)26-10-8-25(9-11-26)18-13-17-15(12-16(18)23)19(28)6-7-27(17)14-4-5-14/h12-14,20H,4-11,24H2,1-3H3/t20-/m1/s1
InChIKeyOZNJAPFCNBZNOD-HXUWFJFHSA-N
XLogP2.40
TPSA69.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.51
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 7-[4-[(2S)-2-amino-3,3-dimethylbutanoyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-2,3-dihydroquinolin-4-one with MolForge

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Launch Full Analysis

Related Compounds

2-amino-1-[4-(4-hydroxyphenyl)piperazin-1-yl]-3,3-dimethylbutan-1-one;dihydrochloride
CID 75513891
1-cyclopropyl-6-fluoro-4-oxo-7-(4-sulfopiperazin-1-yl)-2,3-dihydroquinoline-3-carboxylic acid
CID 45358938
(2S)-2-amino-1-[4-(2,4-difluoroanilino)piperidin-1-yl]-3,3-dimethylbutan-1-one
CID 67538923
(2S)-2-amino-1-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-3,3-dimethylbutan-1-one;hydrochloride
CID 119692242
(2R)-2-amino-3,3-dimethyl-1-(4-piperidin-1-ylpiperidin-1-yl)butan-1-one
CID 103929400
2-amino-3,3-dimethyl-1-[4-(trifluoromethyl)piperidin-1-yl]butan-1-one
CID 77073242
(2S)-2-amino-1-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-3,3-dimethylbutan-1-one;dihydrochloride
CID 119844383
1-cyclopropyl-6-fluoro-7-(3-methylpiperazin-1-yl)-4-oxo-2,3-dihydroquinoline-3-carboxylic acid
CID 150948832
(2S)-2-amino-1-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-3,3-dimethylbutan-1-one;dihydrochloride
CID 119848044
2-amino-3,3-dimethyl-1-(4-pyrazin-2-ylpiperazin-1-yl)butan-1-one
CID 76894907
(2S)-2-amino-3,3-dimethyl-1-(4-pyridin-2-ylpiperazin-1-yl)butan-1-one
CID 61148077
2-amino-1-(4-anilinopiperidin-1-yl)-3,3-dimethylbutan-1-one
CID 77309770

Frequently Asked Questions

What is the IUPAC name of 7-[4-[(2S)-2-amino-3,3-dimethylbutanoyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-2,3-dihydroquinolin-4-one?
The IUPAC name of 7-[4-[(2S)-2-amino-3,3-dimethylbutanoyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-2,3-dihydroquinolin-4-one (CID 142694868) is 7-[4-[(2S)-2-amino-3,3-dimethylbutanoyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-2,3-dihydroquinolin-4-one.
What is the SMILES notation for 7-[4-[(2S)-2-amino-3,3-dimethylbutanoyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-2,3-dihydroquinolin-4-one?
The canonical SMILES for 7-[4-[(2S)-2-amino-3,3-dimethylbutanoyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-2,3-dihydroquinolin-4-one is CC(C)(C)[C@H](N)C(=O)N1CCN(c2cc3c(cc2F)C(=O)CCN3C2CC2)CC1.
What is the InChIKey of 7-[4-[(2S)-2-amino-3,3-dimethylbutanoyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-2,3-dihydroquinolin-4-one?
The InChIKey is OZNJAPFCNBZNOD-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H31FN4O2/c1-22(2,3)20(24)21(29)26-10-8-25(9-11-26)18-13-17-15(12-16(18)23)19(28)6-7-27(17)14-4-5-14/h12-14,20H,4-11,24H2,1-3H3/t20-/m1/s1.
What are the key properties of 7-[4-[(2S)-2-amino-3,3-dimethylbutanoyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-2,3-dihydroquinolin-4-one?
7-[4-[(2S)-2-amino-3,3-dimethylbutanoyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-2,3-dihydroquinolin-4-one has a molecular weight of 402.51 g/mol, XLogP of 2.40, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[(2S)-2-amino-3,3-dimethylbutanoyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-2,3-dihydroquinolin-4-one is sourced from PubChem (CID 142694868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).