1-(2-acetyl-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl)-4-imidazol-1-ylbutan-1-one

C23H32N4O2 — CID 110062641

IUPAC1-(2-acetyl-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl)-4-imidazol-1-ylbutan-1-one
SMILESCC(=O)N1CCCCCCCN(C(=O)CCCn2ccnc2)Cc2ccccc21
InChIInChI=1S/C23H32N4O2/c1-20(28)27-16-8-4-2-3-7-15-26(18-21-10-5-6-11-22(21)27)23(29)12-9-14-25-17-13-24-19-25/h5-6,10-11,13,17,19H,2-4,7-9,12,14-16,18H2,1H3
InChIKeyXOYCZSSOVHSTTD-UHFFFAOYSA-N
MW396.54 g/mol
LogP4.01
Rot. Bonds4

About 1-(2-acetyl-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl)-4-imidazol-1-ylbutan-1-one

1-(2-acetyl-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl)-4-imidazol-1-ylbutan-1-one (PubChem CID 110062641) has the molecular formula C23H32N4O2 and a molecular weight of 396.54 g/mol. Its IUPAC name is 1-(2-acetyl-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl)-4-imidazol-1-ylbutan-1-one.

Molecular Properties

Compound Name1-(2-acetyl-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl)-4-imidazol-1-ylbutan-1-one
PubChem CID110062641
Molecular FormulaC23H32N4O2
Molecular Weight396.54 g/mol
Exact Mass396.25
IUPAC Name1-(2-acetyl-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl)-4-imidazol-1-ylbutan-1-one
SMILESCC(=O)N1CCCCCCCN(C(=O)CCCn2ccnc2)Cc2ccccc21
InChIInChI=1S/C23H32N4O2/c1-20(28)27-16-8-4-2-3-7-15-26(18-21-10-5-6-11-22(21)27)23(29)12-9-14-25-17-13-24-19-25/h5-6,10-11,13,17,19H,2-4,7-9,12,14-16,18H2,1H3
InChIKeyXOYCZSSOVHSTTD-UHFFFAOYSA-N
XLogP4.01
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.54
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[10-[5-(imidazol-1-ylmethyl)furan-2-carbonyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]ethanone
CID 133068622
1-(2-acetyl-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)propan-1-one
CID 110063774
1-(2-acetyl-2,9-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl)-3-phenylpropan-1-one
CID 133066062
1-(2-acetyl-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl)-4-(1H-pyrazol-4-yl)butan-1-one
CID 110075247
1-(2-acetyl-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-11-yl)-2-(2-methylphenyl)ethanone
CID 133073579
1-[2-(2-methoxyacetyl)-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-11-yl]butan-1-one
CID 110063972
1-(2-acetyl-6-methyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl)-3-(2-methylimidazol-1-yl)propan-1-one
CID 133067889
1-[2-(2-acetyl-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl)-2-oxoethyl]pyrrolidin-2-one
CID 110063777
4-[3-(2-acetyl-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl)-3-oxopropyl]-N-methylbenzenesulfonamide
CID 110063764
4-imidazol-1-yl-1-(6-propan-2-yl-3,4-dihydro-2H-quinolin-1-yl)butan-1-one
CID 47080367
1-(7-bromo-3,4-dihydro-2H-quinolin-1-yl)-4-imidazol-1-ylbutan-1-one
CID 166260860
4-imidazol-1-yl-1-(4-pyrrolidin-1-ylsulfonyl-1,4-diazepan-1-yl)butan-1-one
CID 118761204

Frequently Asked Questions

What is the IUPAC name of 1-(2-acetyl-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl)-4-imidazol-1-ylbutan-1-one?
The IUPAC name of 1-(2-acetyl-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl)-4-imidazol-1-ylbutan-1-one (CID 110062641) is 1-(2-acetyl-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl)-4-imidazol-1-ylbutan-1-one.
What is the SMILES notation for 1-(2-acetyl-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl)-4-imidazol-1-ylbutan-1-one?
The canonical SMILES for 1-(2-acetyl-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl)-4-imidazol-1-ylbutan-1-one is CC(=O)N1CCCCCCCN(C(=O)CCCn2ccnc2)Cc2ccccc21.
What is the InChIKey of 1-(2-acetyl-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl)-4-imidazol-1-ylbutan-1-one?
The InChIKey is XOYCZSSOVHSTTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O2/c1-20(28)27-16-8-4-2-3-7-15-26(18-21-10-5-6-11-22(21)27)23(29)12-9-14-25-17-13-24-19-25/h5-6,10-11,13,17,19H,2-4,7-9,12,14-16,18H2,1H3.
What are the key properties of 1-(2-acetyl-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl)-4-imidazol-1-ylbutan-1-one?
1-(2-acetyl-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl)-4-imidazol-1-ylbutan-1-one has a molecular weight of 396.54 g/mol, XLogP of 4.01, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-acetyl-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl)-4-imidazol-1-ylbutan-1-one is sourced from PubChem (CID 110062641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).