2-[(3R)-4-(cyclopropylmethyl)-5-oxo-3-propan-2-yl-1,4-diazepane-1-carbonyl]-1H-quinolin-4-one

C22H27N3O3 — CID 95539266

IUPAC2-[(3R)-4-(cyclopropylmethyl)-5-oxo-3-propan-2-yl-1,4-diazepane-1-carbonyl]-1H-quinolin-4-one
SMILESCC(C)[C@@H]1CN(C(=O)c2cc(=O)c3ccccc3[nH]2)CCC(=O)N1CC1CC1
InChIInChI=1S/C22H27N3O3/c1-14(2)19-13-24(10-9-21(27)25(19)12-15-7-8-15)22(28)18-11-20(26)16-5-3-4-6-17(16)23-18/h3-6,11,14-15,19H,7-10,12-13H2,1-2H3,(H,23,26)/t19-/m0/s1
InChIKeyHQLIYDBENKQAGC-IBGZPJMESA-N
MW381.48 g/mol
LogP2.64
Rot. Bonds4

About 2-[(3R)-4-(cyclopropylmethyl)-5-oxo-3-propan-2-yl-1,4-diazepane-1-carbonyl]-1H-quinolin-4-one

2-[(3R)-4-(cyclopropylmethyl)-5-oxo-3-propan-2-yl-1,4-diazepane-1-carbonyl]-1H-quinolin-4-one (PubChem CID 95539266) has the molecular formula C22H27N3O3 and a molecular weight of 381.48 g/mol. Its IUPAC name is 2-[(3R)-4-(cyclopropylmethyl)-5-oxo-3-propan-2-yl-1,4-diazepane-1-carbonyl]-1H-quinolin-4-one.

Molecular Properties

Compound Name2-[(3R)-4-(cyclopropylmethyl)-5-oxo-3-propan-2-yl-1,4-diazepane-1-carbonyl]-1H-quinolin-4-one
PubChem CID95539266
Molecular FormulaC22H27N3O3
Molecular Weight381.48 g/mol
Exact Mass381.21
IUPAC Name2-[(3R)-4-(cyclopropylmethyl)-5-oxo-3-propan-2-yl-1,4-diazepane-1-carbonyl]-1H-quinolin-4-one
SMILESCC(C)[C@@H]1CN(C(=O)c2cc(=O)c3ccccc3[nH]2)CCC(=O)N1CC1CC1
InChIInChI=1S/C22H27N3O3/c1-14(2)19-13-24(10-9-21(27)25(19)12-15-7-8-15)22(28)18-11-20(26)16-5-3-4-6-17(16)23-18/h3-6,11,14-15,19H,7-10,12-13H2,1-2H3,(H,23,26)/t19-/m0/s1
InChIKeyHQLIYDBENKQAGC-IBGZPJMESA-N
XLogP2.64
TPSA73.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[(3R)-4-(cyclopropylmethyl)-5-oxo-3-propan-2-yl-1,4-diazepane-1-carbonyl]-1H-quinolin-4-one with MolForge

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Launch Full Analysis

Related Compounds

(3S)-4-(cyclopropylmethyl)-1-(1-methylindazole-3-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one
CID 95713276
(3S)-4-(cyclopropylmethyl)-3-propan-2-yl-1-(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)-1,4-diazepan-5-one
CID 95468924
N-[4-[(3S)-4-(cyclopropylmethyl)-5-oxo-3-propan-2-yl-1,4-diazepane-1-carbonyl]phenyl]acetamide
CID 95402543
(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1-(5-propan-2-yl-1,2-oxazole-3-carbonyl)-1,4-diazepan-5-one
CID 95556129
(3R)-1-(5-acetyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-5-one
CID 95551845
(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1-[3-(1H-pyrazol-4-yl)benzoyl]-1,4-diazepan-5-one
CID 95553751
4-(cyclopropylmethyl)-1-[5-(5-methylfuran-2-yl)-1H-pyrazole-3-carbonyl]-3-propan-2-yl-1,4-diazepan-5-one
CID 56916033
(3S)-4-(cyclopropylmethyl)-1-(1-ethylindole-5-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one
CID 95563767
(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1-[6-(1,2,4-triazol-4-yl)pyridine-2-carbonyl]-1,4-diazepan-5-one
CID 95525179
8-methyl-2-(4-oxo-1H-quinoline-2-carbonyl)-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-9-one
CID 50974576
2-(piperidine-1-carbonyl)-1H-quinolin-4-one
CID 47120448
5-[2-[(3R)-4-(cyclopropylmethyl)-5-oxo-3-propan-2-yl-1,4-diazepan-1-yl]-2-oxoethyl]-1H-pyrimidine-2,4-dione
CID 95455869

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-4-(cyclopropylmethyl)-5-oxo-3-propan-2-yl-1,4-diazepane-1-carbonyl]-1H-quinolin-4-one?
The IUPAC name of 2-[(3R)-4-(cyclopropylmethyl)-5-oxo-3-propan-2-yl-1,4-diazepane-1-carbonyl]-1H-quinolin-4-one (CID 95539266) is 2-[(3R)-4-(cyclopropylmethyl)-5-oxo-3-propan-2-yl-1,4-diazepane-1-carbonyl]-1H-quinolin-4-one.
What is the SMILES notation for 2-[(3R)-4-(cyclopropylmethyl)-5-oxo-3-propan-2-yl-1,4-diazepane-1-carbonyl]-1H-quinolin-4-one?
The canonical SMILES for 2-[(3R)-4-(cyclopropylmethyl)-5-oxo-3-propan-2-yl-1,4-diazepane-1-carbonyl]-1H-quinolin-4-one is CC(C)[C@@H]1CN(C(=O)c2cc(=O)c3ccccc3[nH]2)CCC(=O)N1CC1CC1.
What is the InChIKey of 2-[(3R)-4-(cyclopropylmethyl)-5-oxo-3-propan-2-yl-1,4-diazepane-1-carbonyl]-1H-quinolin-4-one?
The InChIKey is HQLIYDBENKQAGC-IBGZPJMESA-N. The full InChI is InChI=1S/C22H27N3O3/c1-14(2)19-13-24(10-9-21(27)25(19)12-15-7-8-15)22(28)18-11-20(26)16-5-3-4-6-17(16)23-18/h3-6,11,14-15,19H,7-10,12-13H2,1-2H3,(H,23,26)/t19-/m0/s1.
What are the key properties of 2-[(3R)-4-(cyclopropylmethyl)-5-oxo-3-propan-2-yl-1,4-diazepane-1-carbonyl]-1H-quinolin-4-one?
2-[(3R)-4-(cyclopropylmethyl)-5-oxo-3-propan-2-yl-1,4-diazepane-1-carbonyl]-1H-quinolin-4-one has a molecular weight of 381.48 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-4-(cyclopropylmethyl)-5-oxo-3-propan-2-yl-1,4-diazepane-1-carbonyl]-1H-quinolin-4-one is sourced from PubChem (CID 95539266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).