(2S)-2-[[2-(7-chloro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]amino]-3-methylbutanamide

C17H24ClN3O3 — CID 45169907

IUPAC(2S)-2-[[2-(7-chloro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]amino]-3-methylbutanamide
SMILESCC1CN(CC(=O)N[C@H](C(N)=O)C(C)C)Cc2cc(Cl)ccc2O1
InChIInChI=1S/C17H24ClN3O3/c1-10(2)16(17(19)23)20-15(22)9-21-7-11(3)24-14-5-4-13(18)6-12(14)8-21/h4-6,10-11,16H,7-9H2,1-3H3,(H2,19,23)(H,20,22)/t11?,16-/m0/s1
InChIKeyZTDTWNMHPRXNOA-NBFOKTCDSA-N
MW353.85 g/mol
LogP1.55
Rot. Bonds5

About (2S)-2-[[2-(7-chloro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]amino]-3-methylbutanamide

(2S)-2-[[2-(7-chloro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]amino]-3-methylbutanamide (PubChem CID 45169907) has the molecular formula C17H24ClN3O3 and a molecular weight of 353.85 g/mol. Its IUPAC name is (2S)-2-[[2-(7-chloro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]amino]-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-2-[[2-(7-chloro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]amino]-3-methylbutanamide
PubChem CID45169907
Molecular FormulaC17H24ClN3O3
Molecular Weight353.85 g/mol
Exact Mass353.15
IUPAC Name(2S)-2-[[2-(7-chloro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]amino]-3-methylbutanamide
SMILESCC1CN(CC(=O)N[C@H](C(N)=O)C(C)C)Cc2cc(Cl)ccc2O1
InChIInChI=1S/C17H24ClN3O3/c1-10(2)16(17(19)23)20-15(22)9-21-7-11(3)24-14-5-4-13(18)6-12(14)8-21/h4-6,10-11,16H,7-9H2,1-3H3,(H2,19,23)(H,20,22)/t11?,16-/m0/s1
InChIKeyZTDTWNMHPRXNOA-NBFOKTCDSA-N
XLogP1.55
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.85
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[[2-(7-chloro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]amino]-3-methylbutanamide with MolForge

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-(7-chloro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetamide
CID 45165593
3-[(2S)-7-chloro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propanoic acid
CID 51659844
2-(7-chloro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[(1-methyl-2,3-dihydroindol-5-yl)methyl]acetamide
CID 126462789
N-[5-[(7-chloro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]thiophen-2-yl]acetamide
CID 45238125
7-chloro-4-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3,5-dihydro-2H-1,4-benzoxazepine
CID 45227817
3-(7-chloro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[(2,5-dimethoxyphenyl)methyl]propanamide
CID 45174317
7-chloro-2,4-dimethyl-3,5-dihydro-2H-1,4-benzoxazepine
CID 45198859
3-[(2S)-7-chloro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-[(1,5-dimethylpyrazol-3-yl)methyl]propanamide
CID 42235988
N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]acetamide
CID 8899220
3-(7-chloro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-[4-(1-morpholin-4-ylethyl)piperidin-1-yl]propan-1-one
CID 45174839
3-(7-chloro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-(quinolin-6-ylmethyl)propanamide
CID 45166369
7-chloro-2-methyl-4-(quinoxalin-5-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 126466365

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(7-chloro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]amino]-3-methylbutanamide?
The IUPAC name of (2S)-2-[[2-(7-chloro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]amino]-3-methylbutanamide (CID 45169907) is (2S)-2-[[2-(7-chloro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]amino]-3-methylbutanamide.
What is the SMILES notation for (2S)-2-[[2-(7-chloro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]amino]-3-methylbutanamide?
The canonical SMILES for (2S)-2-[[2-(7-chloro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]amino]-3-methylbutanamide is CC1CN(CC(=O)N[C@H](C(N)=O)C(C)C)Cc2cc(Cl)ccc2O1.
What is the InChIKey of (2S)-2-[[2-(7-chloro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]amino]-3-methylbutanamide?
The InChIKey is ZTDTWNMHPRXNOA-NBFOKTCDSA-N. The full InChI is InChI=1S/C17H24ClN3O3/c1-10(2)16(17(19)23)20-15(22)9-21-7-11(3)24-14-5-4-13(18)6-12(14)8-21/h4-6,10-11,16H,7-9H2,1-3H3,(H2,19,23)(H,20,22)/t11?,16-/m0/s1.
What are the key properties of (2S)-2-[[2-(7-chloro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]amino]-3-methylbutanamide?
(2S)-2-[[2-(7-chloro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]amino]-3-methylbutanamide has a molecular weight of 353.85 g/mol, XLogP of 1.55, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(7-chloro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]amino]-3-methylbutanamide is sourced from PubChem (CID 45169907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).