(4-chloro-3-morpholin-4-ylphenyl)-[6-(isoquinolin-8-ylmethyl)-1,4-oxazepan-4-yl]methanone

C26H28ClN3O3 — CID 132773263

IUPAC(4-chloro-3-morpholin-4-ylphenyl)-[6-(isoquinolin-8-ylmethyl)-1,4-oxazepan-4-yl]methanone
SMILESO=C(c1ccc(Cl)c(N2CCOCC2)c1)N1CCOCC(Cc2cccc3ccncc23)C1
InChIInChI=1S/C26H28ClN3O3/c27-24-5-4-22(15-25(24)29-8-11-32-12-9-29)26(31)30-10-13-33-18-19(17-30)14-21-3-1-2-20-6-7-28-16-23(20)21/h1-7,15-16,19H,8-14,17-18H2
InChIKeyMUBRGQVEFLWYKM-UHFFFAOYSA-N
MW465.98 g/mol
LogP4.06
Rot. Bonds4

About (4-chloro-3-morpholin-4-ylphenyl)-[6-(isoquinolin-8-ylmethyl)-1,4-oxazepan-4-yl]methanone

(4-chloro-3-morpholin-4-ylphenyl)-[6-(isoquinolin-8-ylmethyl)-1,4-oxazepan-4-yl]methanone (PubChem CID 132773263) has the molecular formula C26H28ClN3O3 and a molecular weight of 465.98 g/mol. Its IUPAC name is (4-chloro-3-morpholin-4-ylphenyl)-[6-(isoquinolin-8-ylmethyl)-1,4-oxazepan-4-yl]methanone.

Molecular Properties

Compound Name(4-chloro-3-morpholin-4-ylphenyl)-[6-(isoquinolin-8-ylmethyl)-1,4-oxazepan-4-yl]methanone
PubChem CID132773263
Molecular FormulaC26H28ClN3O3
Molecular Weight465.98 g/mol
Exact Mass465.18
IUPAC Name(4-chloro-3-morpholin-4-ylphenyl)-[6-(isoquinolin-8-ylmethyl)-1,4-oxazepan-4-yl]methanone
SMILESO=C(c1ccc(Cl)c(N2CCOCC2)c1)N1CCOCC(Cc2cccc3ccncc23)C1
InChIInChI=1S/C26H28ClN3O3/c27-24-5-4-22(15-25(24)29-8-11-32-12-9-29)26(31)30-10-13-33-18-19(17-30)14-21-3-1-2-20-6-7-28-16-23(20)21/h1-7,15-16,19H,8-14,17-18H2
InChIKeyMUBRGQVEFLWYKM-UHFFFAOYSA-N
XLogP4.06
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.98
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4-chloro-3-morpholin-4-ylphenyl)-[6-(isoquinolin-8-ylmethyl)-1,4-oxazepan-4-yl]methanone with MolForge

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Related Compounds

(4-chloro-3-morpholin-4-ylphenyl)-[(6R)-6-(isoquinolin-7-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 125009273
[6-(isoquinolin-5-ylmethyl)-1,4-oxazepan-4-yl]-[3-(pyrimidin-2-ylamino)phenyl]methanone
CID 110149613
pyridin-3-yl-[(6R)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 95848103
(2-anilinophenyl)-[(6S)-6-(isoquinolin-8-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 124945280
1-[6-(isoquinolin-8-ylmethyl)-1,4-oxazepan-4-yl]-2,2-diphenylpropan-1-one
CID 110149905
[3-[(3-fluorophenyl)methoxy]phenyl]-[6-(isoquinolin-5-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 132773372
N-[1-[6-(isoquinolin-8-ylmethyl)-1,4-oxazepan-4-yl]-2-methyl-1-oxopropan-2-yl]benzamide
CID 110148769
[6-(isoquinolin-8-ylmethyl)-1,4-oxazepan-4-yl]-[4-(3-methylphenyl)oxan-4-yl]methanone
CID 155984439
N-[2-[6-(isoquinolin-8-ylmethyl)-1,4-oxazepane-4-carbonyl]phenyl]-1-methylpyrazole-3-carboxamide
CID 132779939
[(6S)-6-(isoquinolin-8-ylmethyl)-1,4-oxazepan-4-yl]-[4-(4-methoxyphenyl)oxan-4-yl]methanone
CID 129459960
[(6S)-6-(isoquinolin-6-ylmethyl)-1,4-oxazepan-4-yl]-(3-pyrimidin-2-yloxyphenyl)methanone
CID 124940655
[(6R)-6-(isoquinolin-6-ylmethyl)-1,4-oxazepan-4-yl]-(3-pyrimidin-2-yloxyphenyl)methanone
CID 124940656

Frequently Asked Questions

What is the IUPAC name of (4-chloro-3-morpholin-4-ylphenyl)-[6-(isoquinolin-8-ylmethyl)-1,4-oxazepan-4-yl]methanone?
The IUPAC name of (4-chloro-3-morpholin-4-ylphenyl)-[6-(isoquinolin-8-ylmethyl)-1,4-oxazepan-4-yl]methanone (CID 132773263) is (4-chloro-3-morpholin-4-ylphenyl)-[6-(isoquinolin-8-ylmethyl)-1,4-oxazepan-4-yl]methanone.
What is the SMILES notation for (4-chloro-3-morpholin-4-ylphenyl)-[6-(isoquinolin-8-ylmethyl)-1,4-oxazepan-4-yl]methanone?
The canonical SMILES for (4-chloro-3-morpholin-4-ylphenyl)-[6-(isoquinolin-8-ylmethyl)-1,4-oxazepan-4-yl]methanone is O=C(c1ccc(Cl)c(N2CCOCC2)c1)N1CCOCC(Cc2cccc3ccncc23)C1.
What is the InChIKey of (4-chloro-3-morpholin-4-ylphenyl)-[6-(isoquinolin-8-ylmethyl)-1,4-oxazepan-4-yl]methanone?
The InChIKey is MUBRGQVEFLWYKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN3O3/c27-24-5-4-22(15-25(24)29-8-11-32-12-9-29)26(31)30-10-13-33-18-19(17-30)14-21-3-1-2-20-6-7-28-16-23(20)21/h1-7,15-16,19H,8-14,17-18H2.
What are the key properties of (4-chloro-3-morpholin-4-ylphenyl)-[6-(isoquinolin-8-ylmethyl)-1,4-oxazepan-4-yl]methanone?
(4-chloro-3-morpholin-4-ylphenyl)-[6-(isoquinolin-8-ylmethyl)-1,4-oxazepan-4-yl]methanone has a molecular weight of 465.98 g/mol, XLogP of 4.06, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-3-morpholin-4-ylphenyl)-[6-(isoquinolin-8-ylmethyl)-1,4-oxazepan-4-yl]methanone is sourced from PubChem (CID 132773263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).