4-[(5-chloroquinolin-8-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine

C19H17ClN2O — CID 55846401

IUPAC4-[(5-chloroquinolin-8-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
SMILESClc1ccc(CN2CCOc3ccccc3C2)c2ncccc12
InChIInChI=1S/C19H17ClN2O/c20-17-8-7-15(19-16(17)5-3-9-21-19)13-22-10-11-23-18-6-2-1-4-14(18)12-22/h1-9H,10-13H2
InChIKeyZSOHQPPCXGTGNS-UHFFFAOYSA-N
MW324.81 g/mol
LogP4.28
Rot. Bonds2

About 4-[(5-chloroquinolin-8-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine

4-[(5-chloroquinolin-8-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine (PubChem CID 55846401) has the molecular formula C19H17ClN2O and a molecular weight of 324.81 g/mol. Its IUPAC name is 4-[(5-chloroquinolin-8-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine.

Molecular Properties

Compound Name4-[(5-chloroquinolin-8-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
PubChem CID55846401
Molecular FormulaC19H17ClN2O
Molecular Weight324.81 g/mol
Exact Mass324.10
IUPAC Name4-[(5-chloroquinolin-8-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
SMILESClc1ccc(CN2CCOc3ccccc3C2)c2ncccc12
InChIInChI=1S/C19H17ClN2O/c20-17-8-7-15(19-16(17)5-3-9-21-19)13-22-10-11-23-18-6-2-1-4-14(18)12-22/h1-9H,10-13H2
InChIKeyZSOHQPPCXGTGNS-UHFFFAOYSA-N
XLogP4.28
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.81
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[3-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-2-pyridinyl]methanamine
CID 63189237
5-chloro-8-[(4-propan-2-ylpiperazin-1-yl)methyl]quinoline
CID 87016276
(4R)-3'-[(5-chloroquinolin-8-yl)methyl]spiro[2,3-dihydrochromene-4,5'-imidazolidine]-2',4'-dione
CID 38867015
5-chloro-8-[(4-cyclopentylpiperazin-1-yl)methyl]quinoline
CID 55852938
12,18,39-tris(naphthalen-1-ylmethyl)-4,26,31-trioxa-1,12,15,18,39-pentazapentacyclo[13.13.13.05,10.020,25.032,37]hentetraconta-5,7,9,20,22,24,32,34,36-nonaene
CID 102023502
8-[[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]methyl]-5-chloroquinoline;hydrochloride
CID 120661005
1-[(5-chloroquinolin-8-yl)methyl]-4-methylpiperidin-3-amine
CID 115959704
N-[(5-chloroquinolin-8-yl)methyl]-4-methylpiperazin-1-amine
CID 115959485
4-[(5-chloroquinolin-8-yl)methyl]morpholine-3-carboxylic acid
CID 115960550
2-[4-[(5-chloroquinolin-8-yl)methyl]piperazin-1-yl]-N-cyclopropylacetamide
CID 55827715
1-[1-[(5-chloroquinolin-8-yl)methyl]piperidin-3-yl]ethanamine
CID 115741490
5-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-N-methylpyridin-2-amine
CID 63193252

Frequently Asked Questions

What is the IUPAC name of 4-[(5-chloroquinolin-8-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine?
The IUPAC name of 4-[(5-chloroquinolin-8-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine (CID 55846401) is 4-[(5-chloroquinolin-8-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine.
What is the SMILES notation for 4-[(5-chloroquinolin-8-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine?
The canonical SMILES for 4-[(5-chloroquinolin-8-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine is Clc1ccc(CN2CCOc3ccccc3C2)c2ncccc12.
What is the InChIKey of 4-[(5-chloroquinolin-8-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine?
The InChIKey is ZSOHQPPCXGTGNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN2O/c20-17-8-7-15(19-16(17)5-3-9-21-19)13-22-10-11-23-18-6-2-1-4-14(18)12-22/h1-9H,10-13H2.
What are the key properties of 4-[(5-chloroquinolin-8-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine?
4-[(5-chloroquinolin-8-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine has a molecular weight of 324.81 g/mol, XLogP of 4.28, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-chloroquinolin-8-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine is sourced from PubChem (CID 55846401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).