(4R)-4-methyl-N-[(1S)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]azepane-1-carboxamide

C18H25N3O3 — CID 95251768

IUPAC(4R)-4-methyl-N-[(1S)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]azepane-1-carboxamide
SMILESC[C@@H]1CCCN(C(=O)N[C@@H](C)c2ccc3c(c2)NC(=O)CO3)CC1
InChIInChI=1S/C18H25N3O3/c1-12-4-3-8-21(9-7-12)18(23)19-13(2)14-5-6-16-15(10-14)20-17(22)11-24-16/h5-6,10,12-13H,3-4,7-9,11H2,1-2H3,(H,19,23)(H,20,22)/t12-,13+/m1/s1
InChIKeyDQIGMWZWVYZFJG-OLZOCXBDSA-N
MW331.42 g/mol
LogP2.91
Rot. Bonds2

About (4R)-4-methyl-N-[(1S)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]azepane-1-carboxamide

(4R)-4-methyl-N-[(1S)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]azepane-1-carboxamide (PubChem CID 95251768) has the molecular formula C18H25N3O3 and a molecular weight of 331.42 g/mol. Its IUPAC name is (4R)-4-methyl-N-[(1S)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]azepane-1-carboxamide.

Molecular Properties

Compound Name(4R)-4-methyl-N-[(1S)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]azepane-1-carboxamide
PubChem CID95251768
Molecular FormulaC18H25N3O3
Molecular Weight331.42 g/mol
Exact Mass331.19
IUPAC Name(4R)-4-methyl-N-[(1S)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]azepane-1-carboxamide
SMILESC[C@@H]1CCCN(C(=O)N[C@@H](C)c2ccc3c(c2)NC(=O)CO3)CC1
InChIInChI=1S/C18H25N3O3/c1-12-4-3-8-21(9-7-12)18(23)19-13(2)14-5-6-16-15(10-14)20-17(22)11-24-16/h5-6,10,12-13H,3-4,7-9,11H2,1-2H3,(H,19,23)(H,20,22)/t12-,13+/m1/s1
InChIKeyDQIGMWZWVYZFJG-OLZOCXBDSA-N
XLogP2.91
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (4R)-4-methyl-N-[(1S)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]azepane-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-[(1S)-1-[[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]amino]ethyl]-4H-1,4-benzoxazin-3-one
CID 34326521
6-[1-(cyclopentylamino)ethyl]-4H-1,4-benzoxazin-3-one
CID 43200721
N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]prop-2-enamide
CID 166407009
6-[1-(oxan-4-ylamino)ethyl]-4H-1,4-benzoxazin-3-one
CID 43609607
1-[(1S)-1-(5-methylfuran-2-yl)ethyl]-3-[(1S)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]urea
CID 94163839
6-[1-[(2,3-dimethylcyclopentyl)amino]ethyl]-4H-1,4-benzoxazin-3-one
CID 64907786
3-amino-N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]butanamide;hydrochloride
CID 119728794
2-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]propanoic acid
CID 61499457
6-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-4H-1,4-benzoxazin-3-one
CID 110390255
(2S)-N-[(1S)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 94145915
6-[1-[(2-methyloxan-4-yl)amino]ethyl]-4H-1,4-benzoxazin-3-one
CID 103910296
2-(4-methylphenyl)-N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]acetamide
CID 43071969

Frequently Asked Questions

What is the IUPAC name of (4R)-4-methyl-N-[(1S)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]azepane-1-carboxamide?
The IUPAC name of (4R)-4-methyl-N-[(1S)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]azepane-1-carboxamide (CID 95251768) is (4R)-4-methyl-N-[(1S)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]azepane-1-carboxamide.
What is the SMILES notation for (4R)-4-methyl-N-[(1S)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]azepane-1-carboxamide?
The canonical SMILES for (4R)-4-methyl-N-[(1S)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]azepane-1-carboxamide is C[C@@H]1CCCN(C(=O)N[C@@H](C)c2ccc3c(c2)NC(=O)CO3)CC1.
What is the InChIKey of (4R)-4-methyl-N-[(1S)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]azepane-1-carboxamide?
The InChIKey is DQIGMWZWVYZFJG-OLZOCXBDSA-N. The full InChI is InChI=1S/C18H25N3O3/c1-12-4-3-8-21(9-7-12)18(23)19-13(2)14-5-6-16-15(10-14)20-17(22)11-24-16/h5-6,10,12-13H,3-4,7-9,11H2,1-2H3,(H,19,23)(H,20,22)/t12-,13+/m1/s1.
What are the key properties of (4R)-4-methyl-N-[(1S)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]azepane-1-carboxamide?
(4R)-4-methyl-N-[(1S)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]azepane-1-carboxamide has a molecular weight of 331.42 g/mol, XLogP of 2.91, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-methyl-N-[(1S)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]azepane-1-carboxamide is sourced from PubChem (CID 95251768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).