7-chloro-2-methyl-4-(quinolin-6-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine

C20H19ClN2O — CID 45199873

IUPAC7-chloro-2-methyl-4-(quinolin-6-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCC1CN(Cc2ccc3ncccc3c2)Cc2cc(Cl)ccc2O1
InChIInChI=1S/C20H19ClN2O/c1-14-11-23(13-17-10-18(21)5-7-20(17)24-14)12-15-4-6-19-16(9-15)3-2-8-22-19/h2-10,14H,11-13H2,1H3
InChIKeyQRXYMLDFPYAKAW-UHFFFAOYSA-N
MW338.84 g/mol
LogP4.67
Rot. Bonds2

About 7-chloro-2-methyl-4-(quinolin-6-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine

7-chloro-2-methyl-4-(quinolin-6-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine (PubChem CID 45199873) has the molecular formula C20H19ClN2O and a molecular weight of 338.84 g/mol. Its IUPAC name is 7-chloro-2-methyl-4-(quinolin-6-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine.

Molecular Properties

Compound Name7-chloro-2-methyl-4-(quinolin-6-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine
PubChem CID45199873
Molecular FormulaC20H19ClN2O
Molecular Weight338.84 g/mol
Exact Mass338.12
IUPAC Name7-chloro-2-methyl-4-(quinolin-6-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCC1CN(Cc2ccc3ncccc3c2)Cc2cc(Cl)ccc2O1
InChIInChI=1S/C20H19ClN2O/c1-14-11-23(13-17-10-18(21)5-7-20(17)24-14)12-15-4-6-19-16(9-15)3-2-8-22-19/h2-10,14H,11-13H2,1H3
InChIKeyQRXYMLDFPYAKAW-UHFFFAOYSA-N
XLogP4.67
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.84
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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
7-(morpholin-4-ylmethyl)-4-(quinolin-6-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 126465228
6-[(4-chloro-3-methylpiperidin-1-yl)methyl]quinoline
CID 114682261
6-[[(3S)-3-methylpiperazin-1-yl]methyl]quinoline
CID 103885682
4-methyl-1-(quinolin-6-ylmethyl)pyrrolidin-3-amine;hydrochloride
CID 120908917
3-[(2S)-7-chloro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propanoic acid
CID 51659844
7-chloro-2,4-dimethyl-3,5-dihydro-2H-1,4-benzoxazepine
CID 45198859
3-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-(quinolin-6-ylmethyl)propanamide
CID 45193851
(3S)-1-(quinolin-6-ylmethyl)pyrrolidin-3-ol
CID 79031483
(2R)-4-[(3-fluorophenyl)methyl]-2-methyl-3,5-dihydro-2H-1,4-benzoxazepine
CID 42438630
(4-chlorophenyl)-[(3S)-1-(quinolin-6-ylmethyl)piperidin-3-yl]methanone
CID 42198031

Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-methyl-4-(quinolin-6-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine?
The IUPAC name of 7-chloro-2-methyl-4-(quinolin-6-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine (CID 45199873) is 7-chloro-2-methyl-4-(quinolin-6-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine.
What is the SMILES notation for 7-chloro-2-methyl-4-(quinolin-6-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine?
The canonical SMILES for 7-chloro-2-methyl-4-(quinolin-6-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine is CC1CN(Cc2ccc3ncccc3c2)Cc2cc(Cl)ccc2O1.
What is the InChIKey of 7-chloro-2-methyl-4-(quinolin-6-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine?
The InChIKey is QRXYMLDFPYAKAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN2O/c1-14-11-23(13-17-10-18(21)5-7-20(17)24-14)12-15-4-6-19-16(9-15)3-2-8-22-19/h2-10,14H,11-13H2,1H3.
What are the key properties of 7-chloro-2-methyl-4-(quinolin-6-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine?
7-chloro-2-methyl-4-(quinolin-6-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine has a molecular weight of 338.84 g/mol, XLogP of 4.67, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-methyl-4-(quinolin-6-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine is sourced from PubChem (CID 45199873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).