[(6S)-6-(isoquinolin-7-ylmethyl)-1,4-oxazepan-4-yl]-[1-(4-methoxyphenyl)cyclopentyl]methanone

C28H32N2O3 — CID 125018085

IUPAC[(6S)-6-(isoquinolin-7-ylmethyl)-1,4-oxazepan-4-yl]-[1-(4-methoxyphenyl)cyclopentyl]methanone
SMILESCOc1ccc(C2(C(=O)N3CCOC[C@@H](Cc4ccc5ccncc5c4)C3)CCCC2)cc1
InChIInChI=1S/C28H32N2O3/c1-32-26-8-6-25(7-9-26)28(11-2-3-12-28)27(31)30-14-15-33-20-22(19-30)16-21-4-5-23-10-13-29-18-24(23)17-21/h4-10,13,17-18,22H,2-3,11-12,14-16,19-20H2,1H3/t22-/m0/s1
InChIKeyXLZMUCYCTSIEFR-QFIPXVFZSA-N
MW444.58 g/mol
LogP4.77
Rot. Bonds5

About [(6S)-6-(isoquinolin-7-ylmethyl)-1,4-oxazepan-4-yl]-[1-(4-methoxyphenyl)cyclopentyl]methanone

[(6S)-6-(isoquinolin-7-ylmethyl)-1,4-oxazepan-4-yl]-[1-(4-methoxyphenyl)cyclopentyl]methanone (PubChem CID 125018085) 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]-[1-(4-methoxyphenyl)cyclopentyl]methanone.

Molecular Properties

Compound Name[(6S)-6-(isoquinolin-7-ylmethyl)-1,4-oxazepan-4-yl]-[1-(4-methoxyphenyl)cyclopentyl]methanone
PubChem CID125018085
Molecular FormulaC28H32N2O3
Molecular Weight444.58 g/mol
Exact Mass444.24
IUPAC Name[(6S)-6-(isoquinolin-7-ylmethyl)-1,4-oxazepan-4-yl]-[1-(4-methoxyphenyl)cyclopentyl]methanone
SMILESCOc1ccc(C2(C(=O)N3CCOC[C@@H](Cc4ccc5ccncc5c4)C3)CCCC2)cc1
InChIInChI=1S/C28H32N2O3/c1-32-26-8-6-25(7-9-26)28(11-2-3-12-28)27(31)30-14-15-33-20-22(19-30)16-21-4-5-23-10-13-29-18-24(23)17-21/h4-10,13,17-18,22H,2-3,11-12,14-16,19-20H2,1H3/t22-/m0/s1
InChIKeyXLZMUCYCTSIEFR-QFIPXVFZSA-N
XLogP4.77
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.58
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(6S)-6-(isoquinolin-7-ylmethyl)-1,4-oxazepan-4-yl]-[1-(4-methoxyphenyl)cyclopentyl]methanone with MolForge

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Related Compounds

[(6S)-6-(isoquinolin-7-ylmethyl)-1,4-oxazepan-4-yl]-[4-(3-methylphenyl)oxan-4-yl]methanone
CID 125009095
[(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
[6-(1-benzofuran-6-ylmethyl)-1,4-oxazepan-4-yl]-[4-(4-methoxyphenyl)oxan-4-yl]methanone
CID 110150956
(4-benzyl-1-methylpiperidin-4-yl)-[(6S)-6-(isoquinolin-7-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 129459072
[(4S)-4-(isoquinolin-7-ylmethyl)azepan-1-yl]-(4-phenyloxan-4-yl)methanone
CID 124977011
[1-(4-methoxyphenyl)cyclopropyl]-[3-(pyridin-3-ylmethyl)piperidin-1-yl]methanone
CID 175652422
(1-phenylcyclopentyl)-[(6R)-6-(quinolin-3-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 124981222
(4-chloro-3-morpholin-4-ylphenyl)-[(6R)-6-(isoquinolin-7-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 125009273
[(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
[6-(isoquinolin-8-ylmethyl)-1,4-oxazepan-4-yl]-[4-(3-methylphenyl)oxan-4-yl]methanone
CID 155984439

Frequently Asked Questions

What is the IUPAC name of [(6S)-6-(isoquinolin-7-ylmethyl)-1,4-oxazepan-4-yl]-[1-(4-methoxyphenyl)cyclopentyl]methanone?
The IUPAC name of [(6S)-6-(isoquinolin-7-ylmethyl)-1,4-oxazepan-4-yl]-[1-(4-methoxyphenyl)cyclopentyl]methanone (CID 125018085) is [(6S)-6-(isoquinolin-7-ylmethyl)-1,4-oxazepan-4-yl]-[1-(4-methoxyphenyl)cyclopentyl]methanone.
What is the SMILES notation for [(6S)-6-(isoquinolin-7-ylmethyl)-1,4-oxazepan-4-yl]-[1-(4-methoxyphenyl)cyclopentyl]methanone?
The canonical SMILES for [(6S)-6-(isoquinolin-7-ylmethyl)-1,4-oxazepan-4-yl]-[1-(4-methoxyphenyl)cyclopentyl]methanone is COc1ccc(C2(C(=O)N3CCOC[C@@H](Cc4ccc5ccncc5c4)C3)CCCC2)cc1.
What is the InChIKey of [(6S)-6-(isoquinolin-7-ylmethyl)-1,4-oxazepan-4-yl]-[1-(4-methoxyphenyl)cyclopentyl]methanone?
The InChIKey is XLZMUCYCTSIEFR-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H32N2O3/c1-32-26-8-6-25(7-9-26)28(11-2-3-12-28)27(31)30-14-15-33-20-22(19-30)16-21-4-5-23-10-13-29-18-24(23)17-21/h4-10,13,17-18,22H,2-3,11-12,14-16,19-20H2,1H3/t22-/m0/s1.
What are the key properties of [(6S)-6-(isoquinolin-7-ylmethyl)-1,4-oxazepan-4-yl]-[1-(4-methoxyphenyl)cyclopentyl]methanone?
[(6S)-6-(isoquinolin-7-ylmethyl)-1,4-oxazepan-4-yl]-[1-(4-methoxyphenyl)cyclopentyl]methanone has a molecular weight of 444.58 g/mol, XLogP of 4.77, 5 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]-[1-(4-methoxyphenyl)cyclopentyl]methanone is sourced from PubChem (CID 125018085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).