(4-chloro-3-morpholin-4-ylphenyl)-[(6R)-6-(isoquinolin-7-ylmethyl)-1,4-oxazepan-4-yl]methanone

C26H28ClN3O3 — CID 125009273

IUPAC(4-chloro-3-morpholin-4-ylphenyl)-[(6R)-6-(isoquinolin-7-ylmethyl)-1,4-oxazepan-4-yl]methanone
SMILESO=C(c1ccc(Cl)c(N2CCOCC2)c1)N1CCOC[C@H](Cc2ccc3ccncc3c2)C1
InChIInChI=1S/C26H28ClN3O3/c27-24-4-3-22(15-25(24)29-7-10-32-11-8-29)26(31)30-9-12-33-18-20(17-30)13-19-1-2-21-5-6-28-16-23(21)14-19/h1-6,14-16,20H,7-13,17-18H2/t20-/m1/s1
InChIKeyVBCWYOJFEYUPLU-HXUWFJFHSA-N
MW465.98 g/mol
LogP4.06
Rot. Bonds4

About (4-chloro-3-morpholin-4-ylphenyl)-[(6R)-6-(isoquinolin-7-ylmethyl)-1,4-oxazepan-4-yl]methanone

(4-chloro-3-morpholin-4-ylphenyl)-[(6R)-6-(isoquinolin-7-ylmethyl)-1,4-oxazepan-4-yl]methanone (PubChem CID 125009273) has the molecular formula C26H28ClN3O3 and a molecular weight of 465.98 g/mol. Its IUPAC name is (4-chloro-3-morpholin-4-ylphenyl)-[(6R)-6-(isoquinolin-7-ylmethyl)-1,4-oxazepan-4-yl]methanone.

Molecular Properties

Compound Name(4-chloro-3-morpholin-4-ylphenyl)-[(6R)-6-(isoquinolin-7-ylmethyl)-1,4-oxazepan-4-yl]methanone
PubChem CID125009273
Molecular FormulaC26H28ClN3O3
Molecular Weight465.98 g/mol
Exact Mass465.18
IUPAC Name(4-chloro-3-morpholin-4-ylphenyl)-[(6R)-6-(isoquinolin-7-ylmethyl)-1,4-oxazepan-4-yl]methanone
SMILESO=C(c1ccc(Cl)c(N2CCOCC2)c1)N1CCOC[C@H](Cc2ccc3ccncc3c2)C1
InChIInChI=1S/C26H28ClN3O3/c27-24-4-3-22(15-25(24)29-7-10-32-11-8-29)26(31)30-9-12-33-18-20(17-30)13-19-1-2-21-5-6-28-16-23(21)14-19/h1-6,14-16,20H,7-13,17-18H2/t20-/m1/s1
InChIKeyVBCWYOJFEYUPLU-HXUWFJFHSA-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)-[(6R)-6-(isoquinolin-7-ylmethyl)-1,4-oxazepan-4-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-chloro-3-morpholin-4-ylphenyl)-[6-(isoquinolin-8-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 132773263
[3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-[(6R)-6-(isoquinolin-7-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 129458418
[(6R)-6-(isoquinolin-6-ylmethyl)-1,4-oxazepan-4-yl]-(3-pyrimidin-2-yloxyphenyl)methanone
CID 124940656
[(6S)-6-(isoquinolin-6-ylmethyl)-1,4-oxazepan-4-yl]-(3-pyrimidin-2-yloxyphenyl)methanone
CID 124940655
[3-[(2,6-dimethylpyrimidin-4-yl)amino]phenyl]-[(6R)-6-(isoquinolin-7-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 129459692
[3-[(3-fluorophenyl)methoxy]phenyl]-[(6R)-6-(isoquinolin-6-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 129457418
[2-(imidazol-1-ylmethyl)phenyl]-[(6R)-6-(isoquinolin-7-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 124961368
[6-[(3,4-dichlorophenyl)methyl]-1,4-oxazepan-4-yl]-(2,6-dihydroxyphenyl)methanone
CID 143322554
[(6S)-6-(isoquinolin-7-ylmethyl)-1,4-oxazepan-4-yl]-[4-(3-methylphenyl)oxan-4-yl]methanone
CID 125009095
pyridin-3-yl-[(6R)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 95848103
[(6S)-6-(isoquinolin-7-ylmethyl)-1,4-oxazepan-4-yl]-[1-(4-methoxyphenyl)cyclopentyl]methanone
CID 125018085
(4-benzyl-1-methylpiperidin-4-yl)-[(6S)-6-(isoquinolin-7-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 129459072

Frequently Asked Questions

What is the IUPAC name of (4-chloro-3-morpholin-4-ylphenyl)-[(6R)-6-(isoquinolin-7-ylmethyl)-1,4-oxazepan-4-yl]methanone?
The IUPAC name of (4-chloro-3-morpholin-4-ylphenyl)-[(6R)-6-(isoquinolin-7-ylmethyl)-1,4-oxazepan-4-yl]methanone (CID 125009273) is (4-chloro-3-morpholin-4-ylphenyl)-[(6R)-6-(isoquinolin-7-ylmethyl)-1,4-oxazepan-4-yl]methanone.
What is the SMILES notation for (4-chloro-3-morpholin-4-ylphenyl)-[(6R)-6-(isoquinolin-7-ylmethyl)-1,4-oxazepan-4-yl]methanone?
The canonical SMILES for (4-chloro-3-morpholin-4-ylphenyl)-[(6R)-6-(isoquinolin-7-ylmethyl)-1,4-oxazepan-4-yl]methanone is O=C(c1ccc(Cl)c(N2CCOCC2)c1)N1CCOC[C@H](Cc2ccc3ccncc3c2)C1.
What is the InChIKey of (4-chloro-3-morpholin-4-ylphenyl)-[(6R)-6-(isoquinolin-7-ylmethyl)-1,4-oxazepan-4-yl]methanone?
The InChIKey is VBCWYOJFEYUPLU-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H28ClN3O3/c27-24-4-3-22(15-25(24)29-7-10-32-11-8-29)26(31)30-9-12-33-18-20(17-30)13-19-1-2-21-5-6-28-16-23(21)14-19/h1-6,14-16,20H,7-13,17-18H2/t20-/m1/s1.
What are the key properties of (4-chloro-3-morpholin-4-ylphenyl)-[(6R)-6-(isoquinolin-7-ylmethyl)-1,4-oxazepan-4-yl]methanone?
(4-chloro-3-morpholin-4-ylphenyl)-[(6R)-6-(isoquinolin-7-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)-[(6R)-6-(isoquinolin-7-ylmethyl)-1,4-oxazepan-4-yl]methanone is sourced from PubChem (CID 125009273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).