(3S)-4-(cyclopropylmethyl)-1-(1-methylindazole-3-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one

C21H28N4O2 — CID 95713276

IUPAC(3S)-4-(cyclopropylmethyl)-1-(1-methylindazole-3-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one
SMILESCC(C)[C@H]1CN(C(=O)c2nn(C)c3ccccc23)CCC(=O)N1CC1CC1
InChIInChI=1S/C21H28N4O2/c1-14(2)18-13-24(11-10-19(26)25(18)12-15-8-9-15)21(27)20-16-6-4-5-7-17(16)23(3)22-20/h4-7,14-15,18H,8-13H2,1-3H3/t18-/m1/s1
InChIKeyDBWKDBVFAWSSGK-GOSISDBHSA-N
MW368.48 g/mol
LogP2.68
Rot. Bonds4

About (3S)-4-(cyclopropylmethyl)-1-(1-methylindazole-3-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one

(3S)-4-(cyclopropylmethyl)-1-(1-methylindazole-3-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one (PubChem CID 95713276) has the molecular formula C21H28N4O2 and a molecular weight of 368.48 g/mol. Its IUPAC name is (3S)-4-(cyclopropylmethyl)-1-(1-methylindazole-3-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one.

Molecular Properties

Compound Name(3S)-4-(cyclopropylmethyl)-1-(1-methylindazole-3-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one
PubChem CID95713276
Molecular FormulaC21H28N4O2
Molecular Weight368.48 g/mol
Exact Mass368.22
IUPAC Name(3S)-4-(cyclopropylmethyl)-1-(1-methylindazole-3-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one
SMILESCC(C)[C@H]1CN(C(=O)c2nn(C)c3ccccc23)CCC(=O)N1CC1CC1
InChIInChI=1S/C21H28N4O2/c1-14(2)18-13-24(11-10-19(26)25(18)12-15-8-9-15)21(27)20-16-6-4-5-7-17(16)23(3)22-20/h4-7,14-15,18H,8-13H2,1-3H3/t18-/m1/s1
InChIKeyDBWKDBVFAWSSGK-GOSISDBHSA-N
XLogP2.68
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[3-(hydroxymethyl)pyrrolidin-1-yl]-(1-methylindazol-3-yl)methanone
CID 103120147
[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]-(1-methylindazol-3-yl)methanone
CID 166081502
2-[(3R)-4-(cyclopropylmethyl)-5-oxo-3-propan-2-yl-1,4-diazepane-1-carbonyl]-1H-quinolin-4-one
CID 95539266
(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
(3S)-4-(cyclopropylmethyl)-1-[2-(1H-indol-3-yl)acetyl]-3-propan-2-yl-1,4-diazepan-5-one
CID 95564092
(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1-(5-propan-2-yl-1,2-oxazole-3-carbonyl)-1,4-diazepan-5-one
CID 95556129
N-[4-[(3S)-4-(cyclopropylmethyl)-5-oxo-3-propan-2-yl-1,4-diazepane-1-carbonyl]phenyl]acetamide
CID 95402543
(3S)-4-(cyclopropylmethyl)-1-(2-morpholin-4-ylpyridine-3-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one
CID 95555264
[(3R,4S)-4-amino-3-methoxypiperidin-1-yl]-(1-methylindazol-3-yl)methanone
CID 133122142
[3-(methylamino)pyrrolidin-1-yl]-(1-methylindazol-3-yl)methanone
CID 103121000
(3S)-4-(cyclopropylmethyl)-1-(1-ethylindole-5-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one
CID 95563767
(3S)-4-(cyclopropylmethyl)-3-propan-2-yl-1-(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)-1,4-diazepan-5-one
CID 95468924

Frequently Asked Questions

What is the IUPAC name of (3S)-4-(cyclopropylmethyl)-1-(1-methylindazole-3-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one?
The IUPAC name of (3S)-4-(cyclopropylmethyl)-1-(1-methylindazole-3-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one (CID 95713276) is (3S)-4-(cyclopropylmethyl)-1-(1-methylindazole-3-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one.
What is the SMILES notation for (3S)-4-(cyclopropylmethyl)-1-(1-methylindazole-3-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one?
The canonical SMILES for (3S)-4-(cyclopropylmethyl)-1-(1-methylindazole-3-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one is CC(C)[C@H]1CN(C(=O)c2nn(C)c3ccccc23)CCC(=O)N1CC1CC1.
What is the InChIKey of (3S)-4-(cyclopropylmethyl)-1-(1-methylindazole-3-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one?
The InChIKey is DBWKDBVFAWSSGK-GOSISDBHSA-N. The full InChI is InChI=1S/C21H28N4O2/c1-14(2)18-13-24(11-10-19(26)25(18)12-15-8-9-15)21(27)20-16-6-4-5-7-17(16)23(3)22-20/h4-7,14-15,18H,8-13H2,1-3H3/t18-/m1/s1.
What are the key properties of (3S)-4-(cyclopropylmethyl)-1-(1-methylindazole-3-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one?
(3S)-4-(cyclopropylmethyl)-1-(1-methylindazole-3-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one has a molecular weight of 368.48 g/mol, XLogP of 2.68, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-(cyclopropylmethyl)-1-(1-methylindazole-3-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one is sourced from PubChem (CID 95713276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).