1,4-diazepan-1-yl-(3-phenyl-1-adamantyl)methanone

C22H30N2O — CID 130269344

IUPAC1,4-diazepan-1-yl-(3-phenyl-1-adamantyl)methanone
SMILESO=C(N1CCCNCC1)C12CC3CC(C1)CC(c1ccccc1)(C3)C2
InChIInChI=1S/C22H30N2O/c25-20(24-9-4-7-23-8-10-24)22-14-17-11-18(15-22)13-21(12-17,16-22)19-5-2-1-3-6-19/h1-3,5-6,17-18,23H,4,7-16H2
InChIKeyDCGRUAMGDKPWQR-UHFFFAOYSA-N
MW338.50 g/mol
LogP3.35
Rot. Bonds2

About 1,4-diazepan-1-yl-(3-phenyl-1-adamantyl)methanone

1,4-diazepan-1-yl-(3-phenyl-1-adamantyl)methanone (PubChem CID 130269344) has the molecular formula C22H30N2O and a molecular weight of 338.50 g/mol. Its IUPAC name is 1,4-diazepan-1-yl-(3-phenyl-1-adamantyl)methanone.

Molecular Properties

Compound Name1,4-diazepan-1-yl-(3-phenyl-1-adamantyl)methanone
PubChem CID130269344
Molecular FormulaC22H30N2O
Molecular Weight338.50 g/mol
Exact Mass338.24
IUPAC Name1,4-diazepan-1-yl-(3-phenyl-1-adamantyl)methanone
SMILESO=C(N1CCCNCC1)C12CC3CC(C1)CC(c1ccccc1)(C3)C2
InChIInChI=1S/C22H30N2O/c25-20(24-9-4-7-23-8-10-24)22-14-17-11-18(15-22)13-21(12-17,16-22)19-5-2-1-3-6-19/h1-3,5-6,17-18,23H,4,7-16H2
InChIKeyDCGRUAMGDKPWQR-UHFFFAOYSA-N
XLogP3.35
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.50
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

azepan-1-yl-[(5S,7R)-3-phenyl-1-adamantyl]methanone
CID 52510423
azepan-1-yl-[1-[(5S,7S)-3-phenyladamantane-1-carbonyl]piperidin-4-yl]methanone
CID 98537815
(4-methylpiperidin-1-yl)-[(5S,7R)-3-phenyl-1-adamantyl]methanone
CID 52510430
3,4-dihydro-1H-isoquinolin-2-yl-(3-phenyl-1-adamantyl)methanone
CID 52990849
3-phenyl-5-(pyrrolidine-1-carbonyl)adamantane-1-carboxylic acid
CID 130247690
(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
(4-aminoazepan-1-yl)-(3-methyl-5-phenyl-1-adamantyl)methanone
CID 142519878
1-adamantyl(piperazin-1-yl)methanone;hydrochloride
CID 17233942

Frequently Asked Questions

What is the IUPAC name of 1,4-diazepan-1-yl-(3-phenyl-1-adamantyl)methanone?
The IUPAC name of 1,4-diazepan-1-yl-(3-phenyl-1-adamantyl)methanone (CID 130269344) is 1,4-diazepan-1-yl-(3-phenyl-1-adamantyl)methanone.
What is the SMILES notation for 1,4-diazepan-1-yl-(3-phenyl-1-adamantyl)methanone?
The canonical SMILES for 1,4-diazepan-1-yl-(3-phenyl-1-adamantyl)methanone is O=C(N1CCCNCC1)C12CC3CC(C1)CC(c1ccccc1)(C3)C2.
What is the InChIKey of 1,4-diazepan-1-yl-(3-phenyl-1-adamantyl)methanone?
The InChIKey is DCGRUAMGDKPWQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O/c25-20(24-9-4-7-23-8-10-24)22-14-17-11-18(15-22)13-21(12-17,16-22)19-5-2-1-3-6-19/h1-3,5-6,17-18,23H,4,7-16H2.
What are the key properties of 1,4-diazepan-1-yl-(3-phenyl-1-adamantyl)methanone?
1,4-diazepan-1-yl-(3-phenyl-1-adamantyl)methanone has a molecular weight of 338.50 g/mol, XLogP of 3.35, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diazepan-1-yl-(3-phenyl-1-adamantyl)methanone is sourced from PubChem (CID 130269344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).