3-(7-chloro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-(quinolin-6-ylmethyl)propanamide

C23H24ClN3O2 — CID 45166369

IUPAC3-(7-chloro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-(quinolin-6-ylmethyl)propanamide
SMILESCC1CN(CCC(=O)NCc2ccc3ncccc3c2)Cc2cc(Cl)ccc2O1
InChIInChI=1S/C23H24ClN3O2/c1-16-14-27(15-19-12-20(24)5-7-22(19)29-16)10-8-23(28)26-13-17-4-6-21-18(11-17)3-2-9-25-21/h2-7,9,11-12,16H,8,10,13-15H2,1H3,(H,26,28)
InChIKeyLPNDUECTWQFPCT-UHFFFAOYSA-N
MW409.92 g/mol
LogP4.18
Rot. Bonds5

About 3-(7-chloro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-(quinolin-6-ylmethyl)propanamide

3-(7-chloro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-(quinolin-6-ylmethyl)propanamide (PubChem CID 45166369) has the molecular formula C23H24ClN3O2 and a molecular weight of 409.92 g/mol. Its IUPAC name is 3-(7-chloro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-(quinolin-6-ylmethyl)propanamide.

Molecular Properties

Compound Name3-(7-chloro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-(quinolin-6-ylmethyl)propanamide
PubChem CID45166369
Molecular FormulaC23H24ClN3O2
Molecular Weight409.92 g/mol
Exact Mass409.16
IUPAC Name3-(7-chloro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-(quinolin-6-ylmethyl)propanamide
SMILESCC1CN(CCC(=O)NCc2ccc3ncccc3c2)Cc2cc(Cl)ccc2O1
InChIInChI=1S/C23H24ClN3O2/c1-16-14-27(15-19-12-20(24)5-7-22(19)29-16)10-8-23(28)26-13-17-4-6-21-18(11-17)3-2-9-25-21/h2-7,9,11-12,16H,8,10,13-15H2,1H3,(H,26,28)
InChIKeyLPNDUECTWQFPCT-UHFFFAOYSA-N
XLogP4.18
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.92
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-(quinolin-6-ylmethyl)propanamide
CID 45193851
7-chloro-2-methyl-4-(quinolin-6-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 45199873
3-[(2S)-7-chloro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propanoic acid
CID 51659844
N-(1,3-benzodioxol-5-ylmethyl)-2-(7-chloro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetamide
CID 45165593
3-(7-chloro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[(2,5-dimethoxyphenyl)methyl]propanamide
CID 45174317
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
3-[(2S)-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-(1,3-thiazol-2-ylmethyl)propanamide
CID 125160643
N-(1,3-benzodioxol-5-ylmethyl)-3-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanamide
CID 118755379
4-chloro-1-methyl-N-(quinolin-6-ylmethyl)pyrrole-2-carboxamide
CID 154796695
7-chloro-2-methyl-4-(quinoxalin-5-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 126466365
N-[3-(benzotriazol-1-yl)propyl]-3-(2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanamide
CID 126467289
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

Frequently Asked Questions

What is the IUPAC name of 3-(7-chloro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-(quinolin-6-ylmethyl)propanamide?
The IUPAC name of 3-(7-chloro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-(quinolin-6-ylmethyl)propanamide (CID 45166369) is 3-(7-chloro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-(quinolin-6-ylmethyl)propanamide.
What is the SMILES notation for 3-(7-chloro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-(quinolin-6-ylmethyl)propanamide?
The canonical SMILES for 3-(7-chloro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-(quinolin-6-ylmethyl)propanamide is CC1CN(CCC(=O)NCc2ccc3ncccc3c2)Cc2cc(Cl)ccc2O1.
What is the InChIKey of 3-(7-chloro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-(quinolin-6-ylmethyl)propanamide?
The InChIKey is LPNDUECTWQFPCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN3O2/c1-16-14-27(15-19-12-20(24)5-7-22(19)29-16)10-8-23(28)26-13-17-4-6-21-18(11-17)3-2-9-25-21/h2-7,9,11-12,16H,8,10,13-15H2,1H3,(H,26,28).
What are the key properties of 3-(7-chloro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-(quinolin-6-ylmethyl)propanamide?
3-(7-chloro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-(quinolin-6-ylmethyl)propanamide has a molecular weight of 409.92 g/mol, XLogP of 4.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-chloro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-(quinolin-6-ylmethyl)propanamide is sourced from PubChem (CID 45166369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).