(1-chloroisoquinolin-3-yl)-(2-methyl-1,4-oxazepan-4-yl)methanone

C16H17ClN2O2 — CID 62974868

IUPAC(1-chloroisoquinolin-3-yl)-(2-methyl-1,4-oxazepan-4-yl)methanone
SMILESCC1CN(C(=O)c2cc3ccccc3c(Cl)n2)CCCO1
InChIInChI=1S/C16H17ClN2O2/c1-11-10-19(7-4-8-21-11)16(20)14-9-12-5-2-3-6-13(12)15(17)18-14/h2-3,5-6,9,11H,4,7-8,10H2,1H3
InChIKeyYZUWVUVAQQUOSK-UHFFFAOYSA-N
MW304.78 g/mol
LogP3.14
Rot. Bonds1

About (1-chloroisoquinolin-3-yl)-(2-methyl-1,4-oxazepan-4-yl)methanone

(1-chloroisoquinolin-3-yl)-(2-methyl-1,4-oxazepan-4-yl)methanone (PubChem CID 62974868) has the molecular formula C16H17ClN2O2 and a molecular weight of 304.78 g/mol. Its IUPAC name is (1-chloroisoquinolin-3-yl)-(2-methyl-1,4-oxazepan-4-yl)methanone.

Molecular Properties

Compound Name(1-chloroisoquinolin-3-yl)-(2-methyl-1,4-oxazepan-4-yl)methanone
PubChem CID62974868
Molecular FormulaC16H17ClN2O2
Molecular Weight304.78 g/mol
Exact Mass304.10
IUPAC Name(1-chloroisoquinolin-3-yl)-(2-methyl-1,4-oxazepan-4-yl)methanone
SMILESCC1CN(C(=O)c2cc3ccccc3c(Cl)n2)CCCO1
InChIInChI=1S/C16H17ClN2O2/c1-11-10-19(7-4-8-21-11)16(20)14-9-12-5-2-3-6-13(12)15(17)18-14/h2-3,5-6,9,11H,4,7-8,10H2,1H3
InChIKeyYZUWVUVAQQUOSK-UHFFFAOYSA-N
XLogP3.14
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.78
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

(1-chloroisoquinolin-3-yl)-[(3S)-3-hydroxypiperidin-1-yl]methanone
CID 107300647
(1-chloroisoquinolin-3-yl)-(2,5-dimethylmorpholin-4-yl)methanone
CID 43430222
(6-chloropyridazin-3-yl)-(2-methyl-1,4-oxazepan-4-yl)methanone
CID 55152774
(6-amino-2-pyridinyl)-[(2S)-2-methyl-1,4-oxazepan-4-yl]methanone
CID 94908396
4-(1-chloroisoquinoline-3-carbonyl)-1,4-diazepan-2-one
CID 65366073
(3-hydroxyphenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone
CID 62973507
3-(2-methyl-1,4-oxazepane-4-carbonyl)benzoic acid
CID 62967125
1-(1-chloroisoquinoline-3-carbonyl)pyrrolidin-2-one
CID 61215483
(2,6-dihydroxyphenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone
CID 103890430
[4-(2-hydroxynaphthalen-1-yl)phenyl]-[(2S)-2-methyl-1,4-oxazepan-4-yl]methanone
CID 126433713
[4-(2-hydroxynaphthalen-1-yl)phenyl]-(2-methyl-1,4-oxazepan-4-yl)methanone
CID 119063973
(2-fluorophenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone
CID 62972888

Frequently Asked Questions

What is the IUPAC name of (1-chloroisoquinolin-3-yl)-(2-methyl-1,4-oxazepan-4-yl)methanone?
The IUPAC name of (1-chloroisoquinolin-3-yl)-(2-methyl-1,4-oxazepan-4-yl)methanone (CID 62974868) is (1-chloroisoquinolin-3-yl)-(2-methyl-1,4-oxazepan-4-yl)methanone.
What is the SMILES notation for (1-chloroisoquinolin-3-yl)-(2-methyl-1,4-oxazepan-4-yl)methanone?
The canonical SMILES for (1-chloroisoquinolin-3-yl)-(2-methyl-1,4-oxazepan-4-yl)methanone is CC1CN(C(=O)c2cc3ccccc3c(Cl)n2)CCCO1.
What is the InChIKey of (1-chloroisoquinolin-3-yl)-(2-methyl-1,4-oxazepan-4-yl)methanone?
The InChIKey is YZUWVUVAQQUOSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2O2/c1-11-10-19(7-4-8-21-11)16(20)14-9-12-5-2-3-6-13(12)15(17)18-14/h2-3,5-6,9,11H,4,7-8,10H2,1H3.
What are the key properties of (1-chloroisoquinolin-3-yl)-(2-methyl-1,4-oxazepan-4-yl)methanone?
(1-chloroisoquinolin-3-yl)-(2-methyl-1,4-oxazepan-4-yl)methanone has a molecular weight of 304.78 g/mol, XLogP of 3.14, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-chloroisoquinolin-3-yl)-(2-methyl-1,4-oxazepan-4-yl)methanone is sourced from PubChem (CID 62974868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).