(2-anilinophenyl)-[(6S)-6-(isoquinolin-8-ylmethyl)-1,4-oxazepan-4-yl]methanone

C28H27N3O2 — CID 124945280

IUPAC(2-anilinophenyl)-[(6S)-6-(isoquinolin-8-ylmethyl)-1,4-oxazepan-4-yl]methanone
SMILESO=C(c1ccccc1Nc1ccccc1)N1CCOC[C@@H](Cc2cccc3ccncc23)C1
InChIInChI=1S/C28H27N3O2/c32-28(25-11-4-5-12-27(25)30-24-9-2-1-3-10-24)31-15-16-33-20-21(19-31)17-23-8-6-7-22-13-14-29-18-26(22)23/h1-14,18,21,30H,15-17,19-20H2/t21-/m0/s1
InChIKeyBPVHIWLQNFEESR-NRFANRHFSA-N
MW437.54 g/mol
LogP5.31
Rot. Bonds5

About (2-anilinophenyl)-[(6S)-6-(isoquinolin-8-ylmethyl)-1,4-oxazepan-4-yl]methanone

(2-anilinophenyl)-[(6S)-6-(isoquinolin-8-ylmethyl)-1,4-oxazepan-4-yl]methanone (PubChem CID 124945280) has the molecular formula C28H27N3O2 and a molecular weight of 437.54 g/mol. Its IUPAC name is (2-anilinophenyl)-[(6S)-6-(isoquinolin-8-ylmethyl)-1,4-oxazepan-4-yl]methanone.

Molecular Properties

Compound Name(2-anilinophenyl)-[(6S)-6-(isoquinolin-8-ylmethyl)-1,4-oxazepan-4-yl]methanone
PubChem CID124945280
Molecular FormulaC28H27N3O2
Molecular Weight437.54 g/mol
Exact Mass437.21
IUPAC Name(2-anilinophenyl)-[(6S)-6-(isoquinolin-8-ylmethyl)-1,4-oxazepan-4-yl]methanone
SMILESO=C(c1ccccc1Nc1ccccc1)N1CCOC[C@@H](Cc2cccc3ccncc23)C1
InChIInChI=1S/C28H27N3O2/c32-28(25-11-4-5-12-27(25)30-24-9-2-1-3-10-24)31-15-16-33-20-21(19-31)17-23-8-6-7-22-13-14-29-18-26(22)23/h1-14,18,21,30H,15-17,19-20H2/t21-/m0/s1
InChIKeyBPVHIWLQNFEESR-NRFANRHFSA-N
XLogP5.31
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.54
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2-anilinophenyl)-[6-(pyrazolo[1,5-a]pyridin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 110149074
N-[2-[6-(isoquinolin-8-ylmethyl)-1,4-oxazepane-4-carbonyl]phenyl]-1-methylpyrazole-3-carboxamide
CID 132779939
[6-(isoquinolin-8-ylmethyl)-1,4-oxazepan-4-yl]-[2-(3-methoxyanilino)-3-pyridinyl]methanone
CID 132779898
[6-(isoquinolin-5-ylmethyl)-1,4-oxazepan-4-yl]-[3-(pyrimidin-2-ylamino)phenyl]methanone
CID 110149613
1-[6-(isoquinolin-8-ylmethyl)-1,4-oxazepan-4-yl]-2,2-diphenylpropan-1-one
CID 110149905
N-[1-[6-(isoquinolin-8-ylmethyl)-1,4-oxazepan-4-yl]-2-methyl-1-oxopropan-2-yl]benzamide
CID 110148769
(4-chloro-3-morpholin-4-ylphenyl)-[6-(isoquinolin-8-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 132773263
(2-phenylphenyl)-[6-(quinolin-5-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 175661509
[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
[(2R)-2-benzyl-4-methylmorpholin-2-yl]-[(6R)-6-(isoquinolin-8-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 124970554
(2-benzyl-4-methylmorpholin-2-yl)-[6-(isoquinolin-8-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 110150525

Frequently Asked Questions

What is the IUPAC name of (2-anilinophenyl)-[(6S)-6-(isoquinolin-8-ylmethyl)-1,4-oxazepan-4-yl]methanone?
The IUPAC name of (2-anilinophenyl)-[(6S)-6-(isoquinolin-8-ylmethyl)-1,4-oxazepan-4-yl]methanone (CID 124945280) is (2-anilinophenyl)-[(6S)-6-(isoquinolin-8-ylmethyl)-1,4-oxazepan-4-yl]methanone.
What is the SMILES notation for (2-anilinophenyl)-[(6S)-6-(isoquinolin-8-ylmethyl)-1,4-oxazepan-4-yl]methanone?
The canonical SMILES for (2-anilinophenyl)-[(6S)-6-(isoquinolin-8-ylmethyl)-1,4-oxazepan-4-yl]methanone is O=C(c1ccccc1Nc1ccccc1)N1CCOC[C@@H](Cc2cccc3ccncc23)C1.
What is the InChIKey of (2-anilinophenyl)-[(6S)-6-(isoquinolin-8-ylmethyl)-1,4-oxazepan-4-yl]methanone?
The InChIKey is BPVHIWLQNFEESR-NRFANRHFSA-N. The full InChI is InChI=1S/C28H27N3O2/c32-28(25-11-4-5-12-27(25)30-24-9-2-1-3-10-24)31-15-16-33-20-21(19-31)17-23-8-6-7-22-13-14-29-18-26(22)23/h1-14,18,21,30H,15-17,19-20H2/t21-/m0/s1.
What are the key properties of (2-anilinophenyl)-[(6S)-6-(isoquinolin-8-ylmethyl)-1,4-oxazepan-4-yl]methanone?
(2-anilinophenyl)-[(6S)-6-(isoquinolin-8-ylmethyl)-1,4-oxazepan-4-yl]methanone has a molecular weight of 437.54 g/mol, XLogP of 5.31, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-anilinophenyl)-[(6S)-6-(isoquinolin-8-ylmethyl)-1,4-oxazepan-4-yl]methanone is sourced from PubChem (CID 124945280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).