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

C22H32N4O3 — CID 95555264

IUPAC(3S)-4-(cyclopropylmethyl)-1-(2-morpholin-4-ylpyridine-3-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one
SMILESCC(C)[C@H]1CN(C(=O)c2cccnc2N2CCOCC2)CCC(=O)N1CC1CC1
InChIInChI=1S/C22H32N4O3/c1-16(2)19-15-25(9-7-20(27)26(19)14-17-5-6-17)22(28)18-4-3-8-23-21(18)24-10-12-29-13-11-24/h3-4,8,16-17,19H,5-7,9-15H2,1-2H3/t19-/m1/s1
InChIKeyNVSOHPJFHLCCCC-LJQANCHMSA-N
MW400.52 g/mol
LogP2.03
Rot. Bonds5

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

(3S)-4-(cyclopropylmethyl)-1-(2-morpholin-4-ylpyridine-3-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one (PubChem CID 95555264) has the molecular formula C22H32N4O3 and a molecular weight of 400.52 g/mol. Its IUPAC name is (3S)-4-(cyclopropylmethyl)-1-(2-morpholin-4-ylpyridine-3-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one.

Molecular Properties

Compound Name(3S)-4-(cyclopropylmethyl)-1-(2-morpholin-4-ylpyridine-3-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one
PubChem CID95555264
Molecular FormulaC22H32N4O3
Molecular Weight400.52 g/mol
Exact Mass400.25
IUPAC Name(3S)-4-(cyclopropylmethyl)-1-(2-morpholin-4-ylpyridine-3-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one
SMILESCC(C)[C@H]1CN(C(=O)c2cccnc2N2CCOCC2)CCC(=O)N1CC1CC1
InChIInChI=1S/C22H32N4O3/c1-16(2)19-15-25(9-7-20(27)26(19)14-17-5-6-17)22(28)18-4-3-8-23-21(18)24-10-12-29-13-11-24/h3-4,8,16-17,19H,5-7,9-15H2,1-2H3/t19-/m1/s1
InChIKeyNVSOHPJFHLCCCC-LJQANCHMSA-N
XLogP2.03
TPSA65.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3S)-4-(cyclopropylmethyl)-1-(2-morpholin-4-ylpyridine-3-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one with MolForge

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Related Compounds

(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)-3-propan-2-yl-1-(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)-1,4-diazepan-5-one
CID 95468924
(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
N-methyl-1-(2-morpholin-4-ylpyridine-3-carbonyl)piperidine-4-carboxamide
CID 39507171
1-(2-amino-1,3-benzothiazole-5-carbonyl)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-5-one
CID 56865336
(3S)-4-(cyclopropylmethyl)-1-(1-ethylindole-5-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one
CID 95563767
(3R)-1-(5-acetyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-5-one
CID 95551845
(2-methylpiperidin-1-yl)-(2-morpholin-4-yl-3-pyridinyl)methanone
CID 84577108
N-(3-aminobutyl)-2-morpholin-4-ylpyridine-3-carboxamide
CID 119496984
methyl 2-[4-[(4-fluorophenyl)methyl]-5-oxo-3-propan-2-yl-1,4-diazepan-1-yl]pyridine-3-carboxylate
CID 56878939
[(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-(2-hydroxyphenyl)methanone
CID 95556824

Frequently Asked Questions

What is the IUPAC name of (3S)-4-(cyclopropylmethyl)-1-(2-morpholin-4-ylpyridine-3-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one?
The IUPAC name of (3S)-4-(cyclopropylmethyl)-1-(2-morpholin-4-ylpyridine-3-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one (CID 95555264) is (3S)-4-(cyclopropylmethyl)-1-(2-morpholin-4-ylpyridine-3-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one.
What is the SMILES notation for (3S)-4-(cyclopropylmethyl)-1-(2-morpholin-4-ylpyridine-3-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one?
The canonical SMILES for (3S)-4-(cyclopropylmethyl)-1-(2-morpholin-4-ylpyridine-3-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one is CC(C)[C@H]1CN(C(=O)c2cccnc2N2CCOCC2)CCC(=O)N1CC1CC1.
What is the InChIKey of (3S)-4-(cyclopropylmethyl)-1-(2-morpholin-4-ylpyridine-3-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one?
The InChIKey is NVSOHPJFHLCCCC-LJQANCHMSA-N. The full InChI is InChI=1S/C22H32N4O3/c1-16(2)19-15-25(9-7-20(27)26(19)14-17-5-6-17)22(28)18-4-3-8-23-21(18)24-10-12-29-13-11-24/h3-4,8,16-17,19H,5-7,9-15H2,1-2H3/t19-/m1/s1.
What are the key properties of (3S)-4-(cyclopropylmethyl)-1-(2-morpholin-4-ylpyridine-3-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one?
(3S)-4-(cyclopropylmethyl)-1-(2-morpholin-4-ylpyridine-3-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one has a molecular weight of 400.52 g/mol, XLogP of 2.03, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-(cyclopropylmethyl)-1-(2-morpholin-4-ylpyridine-3-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one is sourced from PubChem (CID 95555264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).