(4S)-6-fluoro-4-[4-(pyridin-3-ylmethyl)-1,4-diazepane-1-carbonyl]-3,4-dihydro-1H-quinolin-2-one

C21H23FN4O2 — CID 97119608

IUPAC(4S)-6-fluoro-4-[4-(pyridin-3-ylmethyl)-1,4-diazepane-1-carbonyl]-3,4-dihydro-1H-quinolin-2-one
SMILESO=C1C[C@H](C(=O)N2CCCN(Cc3cccnc3)CC2)c2cc(F)ccc2N1
InChIInChI=1S/C21H23FN4O2/c22-16-4-5-19-17(11-16)18(12-20(27)24-19)21(28)26-8-2-7-25(9-10-26)14-15-3-1-6-23-13-15/h1,3-6,11,13,18H,2,7-10,12,14H2,(H,24,27)/t18-/m0/s1
InChIKeyQAXPDWLOIWEQEA-SFHVURJKSA-N
MW382.44 g/mol
LogP2.38
Rot. Bonds3

About (4S)-6-fluoro-4-[4-(pyridin-3-ylmethyl)-1,4-diazepane-1-carbonyl]-3,4-dihydro-1H-quinolin-2-one

(4S)-6-fluoro-4-[4-(pyridin-3-ylmethyl)-1,4-diazepane-1-carbonyl]-3,4-dihydro-1H-quinolin-2-one (PubChem CID 97119608) has the molecular formula C21H23FN4O2 and a molecular weight of 382.44 g/mol. Its IUPAC name is (4S)-6-fluoro-4-[4-(pyridin-3-ylmethyl)-1,4-diazepane-1-carbonyl]-3,4-dihydro-1H-quinolin-2-one.

Molecular Properties

Compound Name(4S)-6-fluoro-4-[4-(pyridin-3-ylmethyl)-1,4-diazepane-1-carbonyl]-3,4-dihydro-1H-quinolin-2-one
PubChem CID97119608
Molecular FormulaC21H23FN4O2
Molecular Weight382.44 g/mol
Exact Mass382.18
IUPAC Name(4S)-6-fluoro-4-[4-(pyridin-3-ylmethyl)-1,4-diazepane-1-carbonyl]-3,4-dihydro-1H-quinolin-2-one
SMILESO=C1C[C@H](C(=O)N2CCCN(Cc3cccnc3)CC2)c2cc(F)ccc2N1
InChIInChI=1S/C21H23FN4O2/c22-16-4-5-19-17(11-16)18(12-20(27)24-19)21(28)26-8-2-7-25(9-10-26)14-15-3-1-6-23-13-15/h1,3-6,11,13,18H,2,7-10,12,14H2,(H,24,27)/t18-/m0/s1
InChIKeyQAXPDWLOIWEQEA-SFHVURJKSA-N
XLogP2.38
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4S)-6-fluoro-4-[4-(pyridin-3-ylmethyl)-1,4-diazepane-1-carbonyl]-3,4-dihydro-1H-quinolin-2-one with MolForge

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Related Compounds

7-fluoro-4-[4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carbonyl]-3,4-dihydro-1H-quinolin-2-one
CID 78870079
[3-(4-fluorobenzoyl)-1,3-thiazolidin-2-yl]-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 23963076
9-(4-benzylpiperazine-1-carbonyl)-5-(pyridin-3-ylmethyl)-1,5-diazacycloundecan-2-one
CID 110199579
4-[4-(3-chloro-2-pyridinyl)piperazine-1-carbonyl]-7-fluoro-3,4-dihydro-1H-quinolin-2-one
CID 87011022
(2S)-2-(dimethylamino)-2-(3-fluorophenyl)-1-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]ethanone
CID 97205848
5,5-dimethyl-3-[2-oxo-2-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]ethyl]imidazolidine-2,4-dione
CID 70760964
(4R)-4-[4-(quinolin-8-ylmethyl)piperazine-1-carbonyl]-3,4-dihydro-1H-quinolin-2-one
CID 94613605
4-[4-(cyclopropylmethyl)piperazine-1-carbonyl]-3,4-dihydro-1H-quinolin-2-one
CID 56816786
4-[4-(4-fluorobenzoyl)piperazine-1-carbonyl]-3,4-dihydro-1H-quinolin-2-one
CID 46570584
1-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]-2-[2-(trifluoromethyl)phenyl]ethanone
CID 91772318
4-[4-[(3,5-difluorophenyl)methyl]piperidine-1-carbonyl]-3,4-dihydro-1H-quinolin-2-one
CID 154864575
(2R)-2-cyclohexyl-2-hydroxy-1-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]ethanone
CID 91836246

Frequently Asked Questions

What is the IUPAC name of (4S)-6-fluoro-4-[4-(pyridin-3-ylmethyl)-1,4-diazepane-1-carbonyl]-3,4-dihydro-1H-quinolin-2-one?
The IUPAC name of (4S)-6-fluoro-4-[4-(pyridin-3-ylmethyl)-1,4-diazepane-1-carbonyl]-3,4-dihydro-1H-quinolin-2-one (CID 97119608) is (4S)-6-fluoro-4-[4-(pyridin-3-ylmethyl)-1,4-diazepane-1-carbonyl]-3,4-dihydro-1H-quinolin-2-one.
What is the SMILES notation for (4S)-6-fluoro-4-[4-(pyridin-3-ylmethyl)-1,4-diazepane-1-carbonyl]-3,4-dihydro-1H-quinolin-2-one?
The canonical SMILES for (4S)-6-fluoro-4-[4-(pyridin-3-ylmethyl)-1,4-diazepane-1-carbonyl]-3,4-dihydro-1H-quinolin-2-one is O=C1C[C@H](C(=O)N2CCCN(Cc3cccnc3)CC2)c2cc(F)ccc2N1.
What is the InChIKey of (4S)-6-fluoro-4-[4-(pyridin-3-ylmethyl)-1,4-diazepane-1-carbonyl]-3,4-dihydro-1H-quinolin-2-one?
The InChIKey is QAXPDWLOIWEQEA-SFHVURJKSA-N. The full InChI is InChI=1S/C21H23FN4O2/c22-16-4-5-19-17(11-16)18(12-20(27)24-19)21(28)26-8-2-7-25(9-10-26)14-15-3-1-6-23-13-15/h1,3-6,11,13,18H,2,7-10,12,14H2,(H,24,27)/t18-/m0/s1.
What are the key properties of (4S)-6-fluoro-4-[4-(pyridin-3-ylmethyl)-1,4-diazepane-1-carbonyl]-3,4-dihydro-1H-quinolin-2-one?
(4S)-6-fluoro-4-[4-(pyridin-3-ylmethyl)-1,4-diazepane-1-carbonyl]-3,4-dihydro-1H-quinolin-2-one has a molecular weight of 382.44 g/mol, XLogP of 2.38, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-6-fluoro-4-[4-(pyridin-3-ylmethyl)-1,4-diazepane-1-carbonyl]-3,4-dihydro-1H-quinolin-2-one is sourced from PubChem (CID 97119608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).