N-[4-[(3S)-4-(cyclopropylmethyl)-5-oxo-3-propan-2-yl-1,4-diazepane-1-carbonyl]phenyl]acetamide

C21H29N3O3 — CID 95402543

IUPACN-[4-[(3S)-4-(cyclopropylmethyl)-5-oxo-3-propan-2-yl-1,4-diazepane-1-carbonyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(C(=O)N2CCC(=O)N(CC3CC3)[C@@H](C(C)C)C2)cc1
InChIInChI=1S/C21H29N3O3/c1-14(2)19-13-23(11-10-20(26)24(19)12-16-4-5-16)21(27)17-6-8-18(9-7-17)22-15(3)25/h6-9,14,16,19H,4-5,10-13H2,1-3H3,(H,22,25)/t19-/m1/s1
InChIKeyKTMVHCAPONIGOI-LJQANCHMSA-N
MW371.48 g/mol
LogP2.75
Rot. Bonds5

About N-[4-[(3S)-4-(cyclopropylmethyl)-5-oxo-3-propan-2-yl-1,4-diazepane-1-carbonyl]phenyl]acetamide

N-[4-[(3S)-4-(cyclopropylmethyl)-5-oxo-3-propan-2-yl-1,4-diazepane-1-carbonyl]phenyl]acetamide (PubChem CID 95402543) has the molecular formula C21H29N3O3 and a molecular weight of 371.48 g/mol. Its IUPAC name is N-[4-[(3S)-4-(cyclopropylmethyl)-5-oxo-3-propan-2-yl-1,4-diazepane-1-carbonyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[(3S)-4-(cyclopropylmethyl)-5-oxo-3-propan-2-yl-1,4-diazepane-1-carbonyl]phenyl]acetamide
PubChem CID95402543
Molecular FormulaC21H29N3O3
Molecular Weight371.48 g/mol
Exact Mass371.22
IUPAC NameN-[4-[(3S)-4-(cyclopropylmethyl)-5-oxo-3-propan-2-yl-1,4-diazepane-1-carbonyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(C(=O)N2CCC(=O)N(CC3CC3)[C@@H](C(C)C)C2)cc1
InChIInChI=1S/C21H29N3O3/c1-14(2)19-13-23(11-10-20(26)24(19)12-16-4-5-16)21(27)17-6-8-18(9-7-17)22-15(3)25/h6-9,14,16,19H,4-5,10-13H2,1-3H3,(H,22,25)/t19-/m1/s1
InChIKeyKTMVHCAPONIGOI-LJQANCHMSA-N
XLogP2.75
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[4-[(3S)-4-(cyclopropylmethyl)-5-oxo-3-propan-2-yl-1,4-diazepane-1-carbonyl]phenyl]acetamide with MolForge

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Related Compounds

(3S)-4-(cyclopropylmethyl)-1-(1-ethylindole-5-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one
CID 95563767
1-(2-amino-1,3-benzothiazole-5-carbonyl)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-5-one
CID 56865336
(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)-4-(cyclopropylmethyl)-3-propan-2-yl-1-[6-(1,2,4-triazol-4-yl)pyridine-2-carbonyl]-1,4-diazepan-5-one
CID 95525179
(3R)-1-(5-acetyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-5-one
CID 95551845
(3S)-4-(cyclopropylmethyl)-1-(1-methylindazole-3-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one
CID 95713276
(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1-[3-(1H-pyrazol-4-yl)benzoyl]-1,4-diazepan-5-one
CID 95553751
2-[(3R)-4-(cyclopropylmethyl)-5-oxo-3-propan-2-yl-1,4-diazepane-1-carbonyl]-1H-quinolin-4-one
CID 95539266
(3S)-4-(cyclopropylmethyl)-3-propan-2-yl-1-(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)-1,4-diazepan-5-one
CID 95468924
(3S)-4-(cyclopropylmethyl)-1-(2-morpholin-4-ylpyridine-3-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one
CID 95555264
(3R)-1-[2-(1,3-benzodioxol-5-yl)acetyl]-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-5-one
CID 95545466
3-[4-(cyclopropylmethyl)-5-oxo-3-propan-2-yl-1,4-diazepan-1-yl]propanoic acid
CID 56866045

Frequently Asked Questions

What is the IUPAC name of N-[4-[(3S)-4-(cyclopropylmethyl)-5-oxo-3-propan-2-yl-1,4-diazepane-1-carbonyl]phenyl]acetamide?
The IUPAC name of N-[4-[(3S)-4-(cyclopropylmethyl)-5-oxo-3-propan-2-yl-1,4-diazepane-1-carbonyl]phenyl]acetamide (CID 95402543) is N-[4-[(3S)-4-(cyclopropylmethyl)-5-oxo-3-propan-2-yl-1,4-diazepane-1-carbonyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[(3S)-4-(cyclopropylmethyl)-5-oxo-3-propan-2-yl-1,4-diazepane-1-carbonyl]phenyl]acetamide?
The canonical SMILES for N-[4-[(3S)-4-(cyclopropylmethyl)-5-oxo-3-propan-2-yl-1,4-diazepane-1-carbonyl]phenyl]acetamide is CC(=O)Nc1ccc(C(=O)N2CCC(=O)N(CC3CC3)[C@@H](C(C)C)C2)cc1.
What is the InChIKey of N-[4-[(3S)-4-(cyclopropylmethyl)-5-oxo-3-propan-2-yl-1,4-diazepane-1-carbonyl]phenyl]acetamide?
The InChIKey is KTMVHCAPONIGOI-LJQANCHMSA-N. The full InChI is InChI=1S/C21H29N3O3/c1-14(2)19-13-23(11-10-20(26)24(19)12-16-4-5-16)21(27)17-6-8-18(9-7-17)22-15(3)25/h6-9,14,16,19H,4-5,10-13H2,1-3H3,(H,22,25)/t19-/m1/s1.
What are the key properties of N-[4-[(3S)-4-(cyclopropylmethyl)-5-oxo-3-propan-2-yl-1,4-diazepane-1-carbonyl]phenyl]acetamide?
N-[4-[(3S)-4-(cyclopropylmethyl)-5-oxo-3-propan-2-yl-1,4-diazepane-1-carbonyl]phenyl]acetamide has a molecular weight of 371.48 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3S)-4-(cyclopropylmethyl)-5-oxo-3-propan-2-yl-1,4-diazepane-1-carbonyl]phenyl]acetamide is sourced from PubChem (CID 95402543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).