[6-(isoquinolin-8-ylmethyl)-1,4-oxazepan-4-yl]-[2-(3-methoxyanilino)-3-pyridinyl]methanone

C28H28N4O3 — CID 132779898

IUPAC[6-(isoquinolin-8-ylmethyl)-1,4-oxazepan-4-yl]-[2-(3-methoxyanilino)-3-pyridinyl]methanone
SMILESCOc1cccc(Nc2ncccc2C(=O)N2CCOCC(Cc3cccc4ccncc34)C2)c1
InChIInChI=1S/C28H28N4O3/c1-34-24-8-3-7-23(16-24)31-27-25(9-4-11-30-27)28(33)32-13-14-35-19-20(18-32)15-22-6-2-5-21-10-12-29-17-26(21)22/h2-12,16-17,20H,13-15,18-19H2,1H3,(H,30,31)
InChIKeyCREWTWDVMMXJOB-UHFFFAOYSA-N
MW468.56 g/mol
LogP4.71
Rot. Bonds6

About [6-(isoquinolin-8-ylmethyl)-1,4-oxazepan-4-yl]-[2-(3-methoxyanilino)-3-pyridinyl]methanone

[6-(isoquinolin-8-ylmethyl)-1,4-oxazepan-4-yl]-[2-(3-methoxyanilino)-3-pyridinyl]methanone (PubChem CID 132779898) has the molecular formula C28H28N4O3 and a molecular weight of 468.56 g/mol. Its IUPAC name is [6-(isoquinolin-8-ylmethyl)-1,4-oxazepan-4-yl]-[2-(3-methoxyanilino)-3-pyridinyl]methanone.

Molecular Properties

Compound Name[6-(isoquinolin-8-ylmethyl)-1,4-oxazepan-4-yl]-[2-(3-methoxyanilino)-3-pyridinyl]methanone
PubChem CID132779898
Molecular FormulaC28H28N4O3
Molecular Weight468.56 g/mol
Exact Mass468.22
IUPAC Name[6-(isoquinolin-8-ylmethyl)-1,4-oxazepan-4-yl]-[2-(3-methoxyanilino)-3-pyridinyl]methanone
SMILESCOc1cccc(Nc2ncccc2C(=O)N2CCOCC(Cc3cccc4ccncc34)C2)c1
InChIInChI=1S/C28H28N4O3/c1-34-24-8-3-7-23(16-24)31-27-25(9-4-11-30-27)28(33)32-13-14-35-19-20(18-32)15-22-6-2-5-21-10-12-29-17-26(21)22/h2-12,16-17,20H,13-15,18-19H2,1H3,(H,30,31)
InChIKeyCREWTWDVMMXJOB-UHFFFAOYSA-N
XLogP4.71
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.56
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [6-(isoquinolin-8-ylmethyl)-1,4-oxazepan-4-yl]-[2-(3-methoxyanilino)-3-pyridinyl]methanone with MolForge

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Related Compounds

[2-(3-methoxyanilino)-3-pyridinyl]-[6-(quinolin-8-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 110150337
[6-(isoquinolin-4-ylmethyl)-1,4-oxazepan-4-yl]-[2-(4-methoxyanilino)-3-pyridinyl]methanone
CID 110150505
[(6R)-6-(1-benzofuran-6-ylmethyl)-1,4-oxazepan-4-yl]-[2-(3-methoxyanilino)-3-pyridinyl]methanone
CID 129458227
(2-anilinophenyl)-[(6S)-6-(isoquinolin-8-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 124945280
[(6R)-6-(imidazo[1,2-a]pyrazin-6-ylmethyl)-1,4-oxazepan-4-yl]-[2-(4-methoxyanilino)-3-pyridinyl]methanone
CID 124959642
[6-(isoquinolin-5-ylmethyl)-1,4-oxazepan-4-yl]-[3-(pyrimidin-2-ylamino)phenyl]methanone
CID 110149613
[2-(4-methoxyanilino)-3-pyridinyl]-[6-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 110150967
[3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-[6-(quinolin-8-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 175659310
[6-(isoquinolin-8-ylmethyl)-1,4-oxazepan-4-yl]-[4-(4-methoxyphenyl)oxan-4-yl]methanone
CID 132779737
[(6S)-6-(isoquinolin-8-ylmethyl)-1,4-oxazepan-4-yl]-[4-(4-methoxyphenyl)oxan-4-yl]methanone
CID 129459960
[(6S)-6-(1-benzofuran-4-ylmethyl)-1,4-oxazepan-4-yl]-(2-methoxy-3-pyridinyl)methanone
CID 124949194
N-[2-[6-(isoquinolin-8-ylmethyl)-1,4-oxazepane-4-carbonyl]phenyl]-1-methylpyrazole-3-carboxamide
CID 132779939

Frequently Asked Questions

What is the IUPAC name of [6-(isoquinolin-8-ylmethyl)-1,4-oxazepan-4-yl]-[2-(3-methoxyanilino)-3-pyridinyl]methanone?
The IUPAC name of [6-(isoquinolin-8-ylmethyl)-1,4-oxazepan-4-yl]-[2-(3-methoxyanilino)-3-pyridinyl]methanone (CID 132779898) is [6-(isoquinolin-8-ylmethyl)-1,4-oxazepan-4-yl]-[2-(3-methoxyanilino)-3-pyridinyl]methanone.
What is the SMILES notation for [6-(isoquinolin-8-ylmethyl)-1,4-oxazepan-4-yl]-[2-(3-methoxyanilino)-3-pyridinyl]methanone?
The canonical SMILES for [6-(isoquinolin-8-ylmethyl)-1,4-oxazepan-4-yl]-[2-(3-methoxyanilino)-3-pyridinyl]methanone is COc1cccc(Nc2ncccc2C(=O)N2CCOCC(Cc3cccc4ccncc34)C2)c1.
What is the InChIKey of [6-(isoquinolin-8-ylmethyl)-1,4-oxazepan-4-yl]-[2-(3-methoxyanilino)-3-pyridinyl]methanone?
The InChIKey is CREWTWDVMMXJOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O3/c1-34-24-8-3-7-23(16-24)31-27-25(9-4-11-30-27)28(33)32-13-14-35-19-20(18-32)15-22-6-2-5-21-10-12-29-17-26(21)22/h2-12,16-17,20H,13-15,18-19H2,1H3,(H,30,31).
What are the key properties of [6-(isoquinolin-8-ylmethyl)-1,4-oxazepan-4-yl]-[2-(3-methoxyanilino)-3-pyridinyl]methanone?
[6-(isoquinolin-8-ylmethyl)-1,4-oxazepan-4-yl]-[2-(3-methoxyanilino)-3-pyridinyl]methanone has a molecular weight of 468.56 g/mol, XLogP of 4.71, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(isoquinolin-8-ylmethyl)-1,4-oxazepan-4-yl]-[2-(3-methoxyanilino)-3-pyridinyl]methanone is sourced from PubChem (CID 132779898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).