1-[(5aR,9aR)-7-[(5-chloro-2-phenylmethoxyphenyl)methyl]-3,4,5,5a,6,8,9,9a-octahydro-2H-pyrido[4,3-b]azepin-1-yl]ethanone

C25H31ClN2O2 — CID 110160324

IUPAC1-[(5aR,9aR)-7-[(5-chloro-2-phenylmethoxyphenyl)methyl]-3,4,5,5a,6,8,9,9a-octahydro-2H-pyrido[4,3-b]azepin-1-yl]ethanone
SMILESCC(=O)N1CCCC[C@@H]2CN(Cc3cc(Cl)ccc3OCc3ccccc3)CC[C@H]21
InChIInChI=1S/C25H31ClN2O2/c1-19(29)28-13-6-5-9-21-16-27(14-12-24(21)28)17-22-15-23(26)10-11-25(22)30-18-20-7-3-2-4-8-20/h2-4,7-8,10-11,15,21,24H,5-6,9,12-14,16-18H2,1H3/t21-,24-/m1/s1
InChIKeyBGRCWYZGDNWFRR-ZJSXRUAMSA-N
MW426.99 g/mol
LogP5.14
Rot. Bonds5

About 1-[(5aR,9aR)-7-[(5-chloro-2-phenylmethoxyphenyl)methyl]-3,4,5,5a,6,8,9,9a-octahydro-2H-pyrido[4,3-b]azepin-1-yl]ethanone

1-[(5aR,9aR)-7-[(5-chloro-2-phenylmethoxyphenyl)methyl]-3,4,5,5a,6,8,9,9a-octahydro-2H-pyrido[4,3-b]azepin-1-yl]ethanone (PubChem CID 110160324) has the molecular formula C25H31ClN2O2 and a molecular weight of 426.99 g/mol. Its IUPAC name is 1-[(5aR,9aR)-7-[(5-chloro-2-phenylmethoxyphenyl)methyl]-3,4,5,5a,6,8,9,9a-octahydro-2H-pyrido[4,3-b]azepin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(5aR,9aR)-7-[(5-chloro-2-phenylmethoxyphenyl)methyl]-3,4,5,5a,6,8,9,9a-octahydro-2H-pyrido[4,3-b]azepin-1-yl]ethanone
PubChem CID110160324
Molecular FormulaC25H31ClN2O2
Molecular Weight426.99 g/mol
Exact Mass426.21
IUPAC Name1-[(5aR,9aR)-7-[(5-chloro-2-phenylmethoxyphenyl)methyl]-3,4,5,5a,6,8,9,9a-octahydro-2H-pyrido[4,3-b]azepin-1-yl]ethanone
SMILESCC(=O)N1CCCC[C@@H]2CN(Cc3cc(Cl)ccc3OCc3ccccc3)CC[C@H]21
InChIInChI=1S/C25H31ClN2O2/c1-19(29)28-13-6-5-9-21-16-27(14-12-24(21)28)17-22-15-23(26)10-11-25(22)30-18-20-7-3-2-4-8-20/h2-4,7-8,10-11,15,21,24H,5-6,9,12-14,16-18H2,1H3/t21-,24-/m1/s1
InChIKeyBGRCWYZGDNWFRR-ZJSXRUAMSA-N
XLogP5.14
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.99
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[(5aR,9aR)-7-[(5-chloro-2-phenylmethoxyphenyl)methyl]-3,4,5,5a,6,8,9,9a-octahydro-2H-pyrido[4,3-b]azepin-1-yl]ethanone with MolForge

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Launch Full Analysis

Related Compounds

(4aS,9aS)-7-[(5-chloro-2-phenylmethoxyphenyl)methyl]-4-methyl-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one
CID 110160323
3-[[4-chloro-2-[(3-methylpyrrolidin-1-yl)methyl]phenoxy]methyl]pyridine
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1-(5-chloro-2-phenylmethoxyphenyl)propan-2-one;hydrochloride
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N-[(5-chloro-2-phenylmethoxyphenyl)methyl]cyclopentanamine;hydrochloride
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1-[(5-chloro-4-methyl-2-phenylmethoxyphenyl)methyl]piperidine-4-carboxylic acid
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2-[4-chloro-2-[[(3R)-3-(methoxymethyl)pyrrolidin-1-yl]methyl]phenoxy]acetic acid
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1-[(4aR,8aS)-6-(1-benzothiophen-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]ethanone
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2-[4-[(4-chlorophenyl)methoxy]-3-[(4-phenylmethoxycarbonylpiperazin-1-yl)methyl]phenyl]acetic acid
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1-[(2R)-2-[1-[(2-bromophenyl)methyl]piperidin-4-yl]azepan-1-yl]ethanone
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Frequently Asked Questions

What is the IUPAC name of 1-[(5aR,9aR)-7-[(5-chloro-2-phenylmethoxyphenyl)methyl]-3,4,5,5a,6,8,9,9a-octahydro-2H-pyrido[4,3-b]azepin-1-yl]ethanone?
The IUPAC name of 1-[(5aR,9aR)-7-[(5-chloro-2-phenylmethoxyphenyl)methyl]-3,4,5,5a,6,8,9,9a-octahydro-2H-pyrido[4,3-b]azepin-1-yl]ethanone (CID 110160324) is 1-[(5aR,9aR)-7-[(5-chloro-2-phenylmethoxyphenyl)methyl]-3,4,5,5a,6,8,9,9a-octahydro-2H-pyrido[4,3-b]azepin-1-yl]ethanone.
What is the SMILES notation for 1-[(5aR,9aR)-7-[(5-chloro-2-phenylmethoxyphenyl)methyl]-3,4,5,5a,6,8,9,9a-octahydro-2H-pyrido[4,3-b]azepin-1-yl]ethanone?
The canonical SMILES for 1-[(5aR,9aR)-7-[(5-chloro-2-phenylmethoxyphenyl)methyl]-3,4,5,5a,6,8,9,9a-octahydro-2H-pyrido[4,3-b]azepin-1-yl]ethanone is CC(=O)N1CCCC[C@@H]2CN(Cc3cc(Cl)ccc3OCc3ccccc3)CC[C@H]21.
What is the InChIKey of 1-[(5aR,9aR)-7-[(5-chloro-2-phenylmethoxyphenyl)methyl]-3,4,5,5a,6,8,9,9a-octahydro-2H-pyrido[4,3-b]azepin-1-yl]ethanone?
The InChIKey is BGRCWYZGDNWFRR-ZJSXRUAMSA-N. The full InChI is InChI=1S/C25H31ClN2O2/c1-19(29)28-13-6-5-9-21-16-27(14-12-24(21)28)17-22-15-23(26)10-11-25(22)30-18-20-7-3-2-4-8-20/h2-4,7-8,10-11,15,21,24H,5-6,9,12-14,16-18H2,1H3/t21-,24-/m1/s1.
What are the key properties of 1-[(5aR,9aR)-7-[(5-chloro-2-phenylmethoxyphenyl)methyl]-3,4,5,5a,6,8,9,9a-octahydro-2H-pyrido[4,3-b]azepin-1-yl]ethanone?
1-[(5aR,9aR)-7-[(5-chloro-2-phenylmethoxyphenyl)methyl]-3,4,5,5a,6,8,9,9a-octahydro-2H-pyrido[4,3-b]azepin-1-yl]ethanone has a molecular weight of 426.99 g/mol, XLogP of 5.14, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5aR,9aR)-7-[(5-chloro-2-phenylmethoxyphenyl)methyl]-3,4,5,5a,6,8,9,9a-octahydro-2H-pyrido[4,3-b]azepin-1-yl]ethanone is sourced from PubChem (CID 110160324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).