[(6S)-6-(isoquinolin-7-ylmethyl)-1,4-oxazepan-4-yl]-[4-(3-methylphenyl)oxan-4-yl]methanone

C28H32N2O3 — CID 125009095

IUPAC[(6S)-6-(isoquinolin-7-ylmethyl)-1,4-oxazepan-4-yl]-[4-(3-methylphenyl)oxan-4-yl]methanone
SMILESCc1cccc(C2(C(=O)N3CCOC[C@@H](Cc4ccc5ccncc5c4)C3)CCOCC2)c1
InChIInChI=1S/C28H32N2O3/c1-21-3-2-4-26(15-21)28(8-12-32-13-9-28)27(31)30-11-14-33-20-23(19-30)16-22-5-6-24-7-10-29-18-25(24)17-22/h2-7,10,15,17-18,23H,8-9,11-14,16,19-20H2,1H3/t23-/m0/s1
InChIKeyUZWTWSRIAGQHIX-QHCPKHFHSA-N
MW444.58 g/mol
LogP4.31
Rot. Bonds4

About [(6S)-6-(isoquinolin-7-ylmethyl)-1,4-oxazepan-4-yl]-[4-(3-methylphenyl)oxan-4-yl]methanone

[(6S)-6-(isoquinolin-7-ylmethyl)-1,4-oxazepan-4-yl]-[4-(3-methylphenyl)oxan-4-yl]methanone (PubChem CID 125009095) has the molecular formula C28H32N2O3 and a molecular weight of 444.58 g/mol. Its IUPAC name is [(6S)-6-(isoquinolin-7-ylmethyl)-1,4-oxazepan-4-yl]-[4-(3-methylphenyl)oxan-4-yl]methanone.

Molecular Properties

Compound Name[(6S)-6-(isoquinolin-7-ylmethyl)-1,4-oxazepan-4-yl]-[4-(3-methylphenyl)oxan-4-yl]methanone
PubChem CID125009095
Molecular FormulaC28H32N2O3
Molecular Weight444.58 g/mol
Exact Mass444.24
IUPAC Name[(6S)-6-(isoquinolin-7-ylmethyl)-1,4-oxazepan-4-yl]-[4-(3-methylphenyl)oxan-4-yl]methanone
SMILESCc1cccc(C2(C(=O)N3CCOC[C@@H](Cc4ccc5ccncc5c4)C3)CCOCC2)c1
InChIInChI=1S/C28H32N2O3/c1-21-3-2-4-26(15-21)28(8-12-32-13-9-28)27(31)30-11-14-33-20-23(19-30)16-22-5-6-24-7-10-29-18-25(24)17-22/h2-7,10,15,17-18,23H,8-9,11-14,16,19-20H2,1H3/t23-/m0/s1
InChIKeyUZWTWSRIAGQHIX-QHCPKHFHSA-N
XLogP4.31
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.58
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(6S)-6-(isoquinolin-7-ylmethyl)-1,4-oxazepan-4-yl]-[4-(3-methylphenyl)oxan-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

[6-(isoquinolin-8-ylmethyl)-1,4-oxazepan-4-yl]-[4-(3-methylphenyl)oxan-4-yl]methanone
CID 155984439
[(6S)-6-(isoquinolin-7-ylmethyl)-1,4-oxazepan-4-yl]-[1-(4-methoxyphenyl)cyclopentyl]methanone
CID 125018085
[4-(3-methylphenyl)oxan-4-yl]-[6-(pyrazolo[1,5-a]pyridin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 110149466
[(4S)-4-(isoquinolin-7-ylmethyl)azepan-1-yl]-(4-phenyloxan-4-yl)methanone
CID 124977011
(4-benzyl-1-methylpiperidin-4-yl)-[(6S)-6-(isoquinolin-7-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 129459072
[4-(3,5-dimethylphenyl)oxan-4-yl]-[6-(quinolin-3-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 175658039
[(6S)-6-(isoquinolin-8-ylmethyl)-1,4-oxazepan-4-yl]-[4-(4-methoxyphenyl)oxan-4-yl]methanone
CID 129459960
[6-(isoquinolin-8-ylmethyl)-1,4-oxazepan-4-yl]-[4-(4-methoxyphenyl)oxan-4-yl]methanone
CID 132779737
[3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-[(6R)-6-(isoquinolin-7-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 129458418
[3-[(2,6-dimethylpyrimidin-4-yl)amino]phenyl]-[(6R)-6-(isoquinolin-7-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 129459692
[6-(1-benzofuran-6-ylmethyl)-1,4-oxazepan-4-yl]-[4-(4-methoxyphenyl)oxan-4-yl]methanone
CID 110150956
(4-chloro-3-morpholin-4-ylphenyl)-[(6R)-6-(isoquinolin-7-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 125009273

Frequently Asked Questions

What is the IUPAC name of [(6S)-6-(isoquinolin-7-ylmethyl)-1,4-oxazepan-4-yl]-[4-(3-methylphenyl)oxan-4-yl]methanone?
The IUPAC name of [(6S)-6-(isoquinolin-7-ylmethyl)-1,4-oxazepan-4-yl]-[4-(3-methylphenyl)oxan-4-yl]methanone (CID 125009095) is [(6S)-6-(isoquinolin-7-ylmethyl)-1,4-oxazepan-4-yl]-[4-(3-methylphenyl)oxan-4-yl]methanone.
What is the SMILES notation for [(6S)-6-(isoquinolin-7-ylmethyl)-1,4-oxazepan-4-yl]-[4-(3-methylphenyl)oxan-4-yl]methanone?
The canonical SMILES for [(6S)-6-(isoquinolin-7-ylmethyl)-1,4-oxazepan-4-yl]-[4-(3-methylphenyl)oxan-4-yl]methanone is Cc1cccc(C2(C(=O)N3CCOC[C@@H](Cc4ccc5ccncc5c4)C3)CCOCC2)c1.
What is the InChIKey of [(6S)-6-(isoquinolin-7-ylmethyl)-1,4-oxazepan-4-yl]-[4-(3-methylphenyl)oxan-4-yl]methanone?
The InChIKey is UZWTWSRIAGQHIX-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H32N2O3/c1-21-3-2-4-26(15-21)28(8-12-32-13-9-28)27(31)30-11-14-33-20-23(19-30)16-22-5-6-24-7-10-29-18-25(24)17-22/h2-7,10,15,17-18,23H,8-9,11-14,16,19-20H2,1H3/t23-/m0/s1.
What are the key properties of [(6S)-6-(isoquinolin-7-ylmethyl)-1,4-oxazepan-4-yl]-[4-(3-methylphenyl)oxan-4-yl]methanone?
[(6S)-6-(isoquinolin-7-ylmethyl)-1,4-oxazepan-4-yl]-[4-(3-methylphenyl)oxan-4-yl]methanone has a molecular weight of 444.58 g/mol, XLogP of 4.31, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(6S)-6-(isoquinolin-7-ylmethyl)-1,4-oxazepan-4-yl]-[4-(3-methylphenyl)oxan-4-yl]methanone is sourced from PubChem (CID 125009095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).