(5S)-5-[1-adamantylmethyl(methyl)amino]-1-[(4-methoxyphenyl)methyl]azepan-2-one

C26H38N2O2 — CID 25292169

IUPAC(5S)-5-[1-adamantylmethyl(methyl)amino]-1-[(4-methoxyphenyl)methyl]azepan-2-one
SMILESCOc1ccc(CN2CC[C@@H](N(C)CC34CC5CC(CC(C5)C3)C4)CCC2=O)cc1
InChIInChI=1S/C26H38N2O2/c1-27(18-26-14-20-11-21(15-26)13-22(12-20)16-26)23-5-8-25(29)28(10-9-23)17-19-3-6-24(30-2)7-4-19/h3-4,6-7,20-23H,5,8-18H2,1-2H3/t20?,21?,22?,23-,26?/m0/s1
InChIKeyKVERCLHIURHGKV-JHLQHZFVSA-N
MW410.60 g/mol
LogP4.72
Rot. Bonds6

About (5S)-5-[1-adamantylmethyl(methyl)amino]-1-[(4-methoxyphenyl)methyl]azepan-2-one

(5S)-5-[1-adamantylmethyl(methyl)amino]-1-[(4-methoxyphenyl)methyl]azepan-2-one (PubChem CID 25292169) has the molecular formula C26H38N2O2 and a molecular weight of 410.60 g/mol. Its IUPAC name is (5S)-5-[1-adamantylmethyl(methyl)amino]-1-[(4-methoxyphenyl)methyl]azepan-2-one.

Molecular Properties

Compound Name(5S)-5-[1-adamantylmethyl(methyl)amino]-1-[(4-methoxyphenyl)methyl]azepan-2-one
PubChem CID25292169
Molecular FormulaC26H38N2O2
Molecular Weight410.60 g/mol
Exact Mass410.29
IUPAC Name(5S)-5-[1-adamantylmethyl(methyl)amino]-1-[(4-methoxyphenyl)methyl]azepan-2-one
SMILESCOc1ccc(CN2CC[C@@H](N(C)CC34CC5CC(CC(C5)C3)C4)CCC2=O)cc1
InChIInChI=1S/C26H38N2O2/c1-27(18-26-14-20-11-21(15-26)13-22(12-20)16-26)23-5-8-25(29)28(10-9-23)17-19-3-6-24(30-2)7-4-19/h3-4,6-7,20-23H,5,8-18H2,1-2H3/t20?,21?,22?,23-,26?/m0/s1
InChIKeyKVERCLHIURHGKV-JHLQHZFVSA-N
XLogP4.72
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.60
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (5S)-5-[1-adamantylmethyl(methyl)amino]-1-[(4-methoxyphenyl)methyl]azepan-2-one with MolForge

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Related Compounds

5-[2-hydroxyethyl(methyl)amino]-1-(naphthalen-2-ylmethyl)azepan-2-one
CID 45173611
5-[methyl(oxolan-3-yl)amino]-1-(naphthalen-2-ylmethyl)azepan-2-one
CID 56856140
5-[2-(hydroxymethyl)piperidin-1-yl]-1-[(4-methoxyphenyl)methyl]azepan-2-one
CID 126466793
5-amino-1-[(4-methoxyphenyl)methyl]-5-methylpiperidin-2-one
CID 129101346
ethyl 4-[[(4S)-1-[(4-methoxyphenyl)methyl]-7-oxoazepan-4-yl]amino]piperidine-1-carboxylate
CID 42472873
(5R)-9-[(4-methoxyphenyl)methyl]-1-oxa-9-azaspiro[4.6]undecan-8-one
CID 95730261
1-[(3-methoxyphenyl)methyl]-5-[methyl(1-thiophen-2-ylethyl)amino]azepan-2-one
CID 56852125
5-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-[(4-methylphenyl)methyl]azepan-2-one
CID 56853391
(4aS,9aS)-2-benzyl-7-[(4-methoxyphenyl)methyl]-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one
CID 163143178
(5R)-5-hydroxy-1-[(4-methoxyphenyl)methyl]pyrrolidin-2-one
CID 124629774
1-[[(1S)-cyclohex-3-en-1-yl]methyl]-4-[(4-methoxyphenyl)methyl]-1,4-diazepan-5-one
CID 26337037
1-[[4-(diethylamino)phenyl]methyl]-4-[(4-methoxyphenyl)methyl]-1,4-diazepan-5-one
CID 26283362

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[1-adamantylmethyl(methyl)amino]-1-[(4-methoxyphenyl)methyl]azepan-2-one?
The IUPAC name of (5S)-5-[1-adamantylmethyl(methyl)amino]-1-[(4-methoxyphenyl)methyl]azepan-2-one (CID 25292169) is (5S)-5-[1-adamantylmethyl(methyl)amino]-1-[(4-methoxyphenyl)methyl]azepan-2-one.
What is the SMILES notation for (5S)-5-[1-adamantylmethyl(methyl)amino]-1-[(4-methoxyphenyl)methyl]azepan-2-one?
The canonical SMILES for (5S)-5-[1-adamantylmethyl(methyl)amino]-1-[(4-methoxyphenyl)methyl]azepan-2-one is COc1ccc(CN2CC[C@@H](N(C)CC34CC5CC(CC(C5)C3)C4)CCC2=O)cc1.
What is the InChIKey of (5S)-5-[1-adamantylmethyl(methyl)amino]-1-[(4-methoxyphenyl)methyl]azepan-2-one?
The InChIKey is KVERCLHIURHGKV-JHLQHZFVSA-N. The full InChI is InChI=1S/C26H38N2O2/c1-27(18-26-14-20-11-21(15-26)13-22(12-20)16-26)23-5-8-25(29)28(10-9-23)17-19-3-6-24(30-2)7-4-19/h3-4,6-7,20-23H,5,8-18H2,1-2H3/t20?,21?,22?,23-,26?/m0/s1.
What are the key properties of (5S)-5-[1-adamantylmethyl(methyl)amino]-1-[(4-methoxyphenyl)methyl]azepan-2-one?
(5S)-5-[1-adamantylmethyl(methyl)amino]-1-[(4-methoxyphenyl)methyl]azepan-2-one has a molecular weight of 410.60 g/mol, XLogP of 4.72, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[1-adamantylmethyl(methyl)amino]-1-[(4-methoxyphenyl)methyl]azepan-2-one is sourced from PubChem (CID 25292169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).