3-[(2S)-7-chloro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-[(1,5-dimethylpyrazol-3-yl)methyl]propanamide

C19H25ClN4O2 — CID 42235988

IUPAC3-[(2S)-7-chloro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-[(1,5-dimethylpyrazol-3-yl)methyl]propanamide
SMILESCc1cc(CNC(=O)CCN2Cc3cc(Cl)ccc3O[C@@H](C)C2)nn1C
InChIInChI=1S/C19H25ClN4O2/c1-13-8-17(22-23(13)3)10-21-19(25)6-7-24-11-14(2)26-18-5-4-16(20)9-15(18)12-24/h4-5,8-9,14H,6-7,10-12H2,1-3H3,(H,21,25)/t14-/m0/s1
InChIKeyKGSSKESZMAYEHV-AWEZNQCLSA-N
MW376.89 g/mol
LogP2.67
Rot. Bonds5

About 3-[(2S)-7-chloro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-[(1,5-dimethylpyrazol-3-yl)methyl]propanamide

3-[(2S)-7-chloro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-[(1,5-dimethylpyrazol-3-yl)methyl]propanamide (PubChem CID 42235988) has the molecular formula C19H25ClN4O2 and a molecular weight of 376.89 g/mol. Its IUPAC name is 3-[(2S)-7-chloro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-[(1,5-dimethylpyrazol-3-yl)methyl]propanamide.

Molecular Properties

Compound Name3-[(2S)-7-chloro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-[(1,5-dimethylpyrazol-3-yl)methyl]propanamide
PubChem CID42235988
Molecular FormulaC19H25ClN4O2
Molecular Weight376.89 g/mol
Exact Mass376.17
IUPAC Name3-[(2S)-7-chloro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-[(1,5-dimethylpyrazol-3-yl)methyl]propanamide
SMILESCc1cc(CNC(=O)CCN2Cc3cc(Cl)ccc3O[C@@H](C)C2)nn1C
InChIInChI=1S/C19H25ClN4O2/c1-13-8-17(22-23(13)3)10-21-19(25)6-7-24-11-14(2)26-18-5-4-16(20)9-15(18)12-24/h4-5,8-9,14H,6-7,10-12H2,1-3H3,(H,21,25)/t14-/m0/s1
InChIKeyKGSSKESZMAYEHV-AWEZNQCLSA-N
XLogP2.67
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.89
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(2S)-7-chloro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propanoic acid
CID 51659844
3-(7-chloro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[(2,5-dimethoxyphenyl)methyl]propanamide
CID 45174317
3-(7-chloro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-(quinolin-6-ylmethyl)propanamide
CID 45166369
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)-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-(1,3-thiazol-2-ylmethyl)propanamide
CID 125160643
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
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
(2S)-2-[[2-(7-chloro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]amino]-3-methylbutanamide
CID 45169907
N-[(1,5-dimethylpyrazol-3-yl)methyl]-3-phenylpropanamide
CID 19328839
N-[3-(benzotriazol-1-yl)propyl]-3-(2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanamide
CID 126467289
7-chloro-2,4-dimethyl-3,5-dihydro-2H-1,4-benzoxazepine
CID 45198859

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-7-chloro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-[(1,5-dimethylpyrazol-3-yl)methyl]propanamide?
The IUPAC name of 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) is 3-[(2S)-7-chloro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-[(1,5-dimethylpyrazol-3-yl)methyl]propanamide.
What is the SMILES notation for 3-[(2S)-7-chloro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-[(1,5-dimethylpyrazol-3-yl)methyl]propanamide?
The canonical SMILES for 3-[(2S)-7-chloro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-[(1,5-dimethylpyrazol-3-yl)methyl]propanamide is Cc1cc(CNC(=O)CCN2Cc3cc(Cl)ccc3O[C@@H](C)C2)nn1C.
What is the InChIKey of 3-[(2S)-7-chloro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-[(1,5-dimethylpyrazol-3-yl)methyl]propanamide?
The InChIKey is KGSSKESZMAYEHV-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H25ClN4O2/c1-13-8-17(22-23(13)3)10-21-19(25)6-7-24-11-14(2)26-18-5-4-16(20)9-15(18)12-24/h4-5,8-9,14H,6-7,10-12H2,1-3H3,(H,21,25)/t14-/m0/s1.
What are the key properties of 3-[(2S)-7-chloro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-[(1,5-dimethylpyrazol-3-yl)methyl]propanamide?
3-[(2S)-7-chloro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-[(1,5-dimethylpyrazol-3-yl)methyl]propanamide has a molecular weight of 376.89 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-7-chloro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-[(1,5-dimethylpyrazol-3-yl)methyl]propanamide is sourced from PubChem (CID 42235988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).