(6S)-1-[(3-methoxyphenyl)methyl]-6-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-5,6-dihydro-2H-azepin-7-one

C25H31N3O2 — CID 92621448

IUPAC(6S)-1-[(3-methoxyphenyl)methyl]-6-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-5,6-dihydro-2H-azepin-7-one
SMILESCOc1cccc(CN2CC=CC[C@@H](C3CCN(Cc4cccnc4)CC3)C2=O)c1
InChIInChI=1S/C25H31N3O2/c1-30-23-8-4-6-20(16-23)19-28-13-3-2-9-24(25(28)29)22-10-14-27(15-11-22)18-21-7-5-12-26-17-21/h2-8,12,16-17,22,24H,9-11,13-15,18-19H2,1H3/t24-/m0/s1
InChIKeyYYSPAECSZYLFTE-DEOSSOPVSA-N
MW405.54 g/mol
LogP3.91
Rot. Bonds6

About (6S)-1-[(3-methoxyphenyl)methyl]-6-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-5,6-dihydro-2H-azepin-7-one

(6S)-1-[(3-methoxyphenyl)methyl]-6-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-5,6-dihydro-2H-azepin-7-one (PubChem CID 92621448) has the molecular formula C25H31N3O2 and a molecular weight of 405.54 g/mol. Its IUPAC name is (6S)-1-[(3-methoxyphenyl)methyl]-6-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-5,6-dihydro-2H-azepin-7-one.

Molecular Properties

Compound Name(6S)-1-[(3-methoxyphenyl)methyl]-6-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-5,6-dihydro-2H-azepin-7-one
PubChem CID92621448
Molecular FormulaC25H31N3O2
Molecular Weight405.54 g/mol
Exact Mass405.24
IUPAC Name(6S)-1-[(3-methoxyphenyl)methyl]-6-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-5,6-dihydro-2H-azepin-7-one
SMILESCOc1cccc(CN2CC=CC[C@@H](C3CCN(Cc4cccnc4)CC3)C2=O)c1
InChIInChI=1S/C25H31N3O2/c1-30-23-8-4-6-20(16-23)19-28-13-3-2-9-24(25(28)29)22-10-14-27(15-11-22)18-21-7-5-12-26-17-21/h2-8,12,16-17,22,24H,9-11,13-15,18-19H2,1H3/t24-/m0/s1
InChIKeyYYSPAECSZYLFTE-DEOSSOPVSA-N
XLogP3.91
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.54
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[(3-methoxyphenyl)methyl]-4-(pyridin-3-ylmethyl)piperazine;oxalic acid
CID 17367073
3-[[4-[2-(3,5-dimethoxyphenyl)ethyl]piperidin-1-yl]methyl]pyridine
CID 86921160
4-chloro-1-[(3-methoxyphenyl)methyl]piperidine
CID 63389704
2-[4-(1-benzyl-7-oxo-5,6-dihydro-2H-azepin-6-yl)piperidin-1-yl]-N-(2-methoxyethyl)acetamide
CID 110260543
1-(2,5-dimethoxyphenyl)sulfonyl-4-(pyridin-3-ylmethyl)piperazine
CID 51307414
N-(3-methoxyphenyl)-N-[1-(pyridin-3-ylmethyl)piperidin-4-yl]benzenesulfonamide
CID 42858646
(3aR,6aS)-2-[(3-methoxyphenyl)methyl]-5-pyridin-3-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;formic acid
CID 155876958
3-[[3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrrolidin-1-yl]methyl]pyridine
CID 91916522
4-(4-methoxyphenyl)-1-(pyridin-3-ylmethyl)piperidin-3-ol
CID 649162
2-[(3-methoxyphenyl)methyl]-5-(pyridin-3-ylmethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-one
CID 53358504
3-methyl-1-(pyridin-3-ylmethyl)-1,4-diazepane-2,5-dione
CID 64881794
(5aS,9aR)-7-[(4-ethoxy-3-methoxyphenyl)methyl]-1-methyl-4-(pyridin-3-ylmethyl)-3,5a,6,8,9,9a-hexahydropyrido[4,3-e][1,4]diazepine-2,5-dione
CID 146070076

Frequently Asked Questions

What is the IUPAC name of (6S)-1-[(3-methoxyphenyl)methyl]-6-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-5,6-dihydro-2H-azepin-7-one?
The IUPAC name of (6S)-1-[(3-methoxyphenyl)methyl]-6-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-5,6-dihydro-2H-azepin-7-one (CID 92621448) is (6S)-1-[(3-methoxyphenyl)methyl]-6-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-5,6-dihydro-2H-azepin-7-one.
What is the SMILES notation for (6S)-1-[(3-methoxyphenyl)methyl]-6-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-5,6-dihydro-2H-azepin-7-one?
The canonical SMILES for (6S)-1-[(3-methoxyphenyl)methyl]-6-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-5,6-dihydro-2H-azepin-7-one is COc1cccc(CN2CC=CC[C@@H](C3CCN(Cc4cccnc4)CC3)C2=O)c1.
What is the InChIKey of (6S)-1-[(3-methoxyphenyl)methyl]-6-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-5,6-dihydro-2H-azepin-7-one?
The InChIKey is YYSPAECSZYLFTE-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H31N3O2/c1-30-23-8-4-6-20(16-23)19-28-13-3-2-9-24(25(28)29)22-10-14-27(15-11-22)18-21-7-5-12-26-17-21/h2-8,12,16-17,22,24H,9-11,13-15,18-19H2,1H3/t24-/m0/s1.
What are the key properties of (6S)-1-[(3-methoxyphenyl)methyl]-6-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-5,6-dihydro-2H-azepin-7-one?
(6S)-1-[(3-methoxyphenyl)methyl]-6-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-5,6-dihydro-2H-azepin-7-one has a molecular weight of 405.54 g/mol, XLogP of 3.91, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-1-[(3-methoxyphenyl)methyl]-6-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-5,6-dihydro-2H-azepin-7-one is sourced from PubChem (CID 92621448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).