azepan-1-yl-[(5S,7R)-3-phenyl-1-adamantyl]methanone

C23H31NO — CID 52510423

IUPACazepan-1-yl-[(5S,7R)-3-phenyl-1-adamantyl]methanone
SMILESO=C(N1CCCCCC1)C12C[C@H]3C[C@@H](C1)CC(c1ccccc1)(C3)C2
InChIInChI=1S/C23H31NO/c25-21(24-10-6-1-2-7-11-24)23-15-18-12-19(16-23)14-22(13-18,17-23)20-8-4-3-5-9-20/h3-5,8-9,18-19H,1-2,6-7,10-17H2/t18-,19+,22?,23?
InChIKeyPZZMTVZQDXOCJS-MGAZVUHYSA-N
MW337.51 g/mol
LogP4.93
Rot. Bonds2

About azepan-1-yl-[(5S,7R)-3-phenyl-1-adamantyl]methanone

azepan-1-yl-[(5S,7R)-3-phenyl-1-adamantyl]methanone (PubChem CID 52510423) has the molecular formula C23H31NO and a molecular weight of 337.51 g/mol. Its IUPAC name is azepan-1-yl-[(5S,7R)-3-phenyl-1-adamantyl]methanone.

Molecular Properties

Compound Nameazepan-1-yl-[(5S,7R)-3-phenyl-1-adamantyl]methanone
PubChem CID52510423
Molecular FormulaC23H31NO
Molecular Weight337.51 g/mol
Exact Mass337.24
IUPAC Nameazepan-1-yl-[(5S,7R)-3-phenyl-1-adamantyl]methanone
SMILESO=C(N1CCCCCC1)C12C[C@H]3C[C@@H](C1)CC(c1ccccc1)(C3)C2
InChIInChI=1S/C23H31NO/c25-21(24-10-6-1-2-7-11-24)23-15-18-12-19(16-23)14-22(13-18,17-23)20-8-4-3-5-9-20/h3-5,8-9,18-19H,1-2,6-7,10-17H2/t18-,19+,22?,23?
InChIKeyPZZMTVZQDXOCJS-MGAZVUHYSA-N
XLogP4.93
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.51
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

azepan-1-yl-[1-[(5S,7S)-3-phenyladamantane-1-carbonyl]piperidin-4-yl]methanone
CID 98537815
1,4-diazepan-1-yl-(3-phenyl-1-adamantyl)methanone
CID 130269344
(4-methylpiperidin-1-yl)-[(5S,7R)-3-phenyl-1-adamantyl]methanone
CID 52510430
3-phenyl-5-(pyrrolidine-1-carbonyl)adamantane-1-carboxylic acid
CID 130247690
3,4-dihydro-1H-isoquinolin-2-yl-(3-phenyl-1-adamantyl)methanone
CID 52990849
(5S,7S)-3-phenyladamantane-1-carboxylic acid
CID 98062703
1-cyclopropyl-3-[4-(3-phenyladamantane-1-carbonyl)piperazin-1-yl]propan-2-one
CID 159393211
[4-[(5S,7S)-3-(4-methylphenyl)adamantane-1-carbonyl]piperazin-1-yl]-phenylmethanone
CID 98171398
1-[(5R,7R)-3-(4-methylphenyl)adamantane-1-carbonyl]piperidine-4-carboxylic acid
CID 98043389
(1-oxo-1-pyrrolidin-1-ylpropan-2-yl) 3-phenyladamantane-1-carboxylate
CID 42885164
(3-phenyl-1-tetracyclo[5.3.1.03,9.05,9]undecanyl)-pyrrolidin-1-ylmethanone
CID 142519925
1-[(5S,7R)-3-phenyl-1-adamantyl]-2-piperidin-1-ium-1-ylethanone
CID 7471204

Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-[(5S,7R)-3-phenyl-1-adamantyl]methanone?
The IUPAC name of azepan-1-yl-[(5S,7R)-3-phenyl-1-adamantyl]methanone (CID 52510423) is azepan-1-yl-[(5S,7R)-3-phenyl-1-adamantyl]methanone.
What is the SMILES notation for azepan-1-yl-[(5S,7R)-3-phenyl-1-adamantyl]methanone?
The canonical SMILES for azepan-1-yl-[(5S,7R)-3-phenyl-1-adamantyl]methanone is O=C(N1CCCCCC1)C12C[C@H]3C[C@@H](C1)CC(c1ccccc1)(C3)C2.
What is the InChIKey of azepan-1-yl-[(5S,7R)-3-phenyl-1-adamantyl]methanone?
The InChIKey is PZZMTVZQDXOCJS-MGAZVUHYSA-N. The full InChI is InChI=1S/C23H31NO/c25-21(24-10-6-1-2-7-11-24)23-15-18-12-19(16-23)14-22(13-18,17-23)20-8-4-3-5-9-20/h3-5,8-9,18-19H,1-2,6-7,10-17H2/t18-,19+,22?,23?.
What are the key properties of azepan-1-yl-[(5S,7R)-3-phenyl-1-adamantyl]methanone?
azepan-1-yl-[(5S,7R)-3-phenyl-1-adamantyl]methanone has a molecular weight of 337.51 g/mol, XLogP of 4.93, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-[(5S,7R)-3-phenyl-1-adamantyl]methanone is sourced from PubChem (CID 52510423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).