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

C23H32N4O2 — CID 110075247

IUPAC1-(2-acetyl-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl)-4-(1H-pyrazol-4-yl)butan-1-one
SMILESCC(=O)N1CCCCCCCN(C(=O)CCCc2cn[nH]c2)Cc2ccccc21
InChIInChI=1S/C23H32N4O2/c1-19(28)27-15-8-4-2-3-7-14-26(18-21-11-5-6-12-22(21)27)23(29)13-9-10-20-16-24-25-17-20/h5-6,11-12,16-17H,2-4,7-10,13-15,18H2,1H3,(H,24,25)
InChIKeyVQVBIONZKBJBNX-UHFFFAOYSA-N
MW396.54 g/mol
LogP4.08
Rot. Bonds4

About 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

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 (PubChem CID 110075247) 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-(1H-pyrazol-4-yl)butan-1-one.

Molecular Properties

Compound Name1-(2-acetyl-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl)-4-(1H-pyrazol-4-yl)butan-1-one
PubChem CID110075247
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-(1H-pyrazol-4-yl)butan-1-one
SMILESCC(=O)N1CCCCCCCN(C(=O)CCCc2cn[nH]c2)Cc2ccccc21
InChIInChI=1S/C23H32N4O2/c1-19(28)27-15-8-4-2-3-7-14-26(18-21-11-5-6-12-22(21)27)23(29)13-9-10-20-16-24-25-17-20/h5-6,11-12,16-17H,2-4,7-10,13-15,18H2,1H3,(H,24,25)
InChIKeyVQVBIONZKBJBNX-UHFFFAOYSA-N
XLogP4.08
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.54
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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-imidazol-1-ylbutan-1-one
CID 110062641
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
4-[3-(2-acetyl-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl)-3-oxopropyl]-N-methylbenzenesulfonamide
CID 110063764
1-(2-acetyl-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-11-yl)-2-(2-methylphenyl)ethanone
CID 133073579
1-(6-benzyl-2-butanoyl-14-chloro-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-4-(1H-pyrazol-4-yl)butan-1-one
CID 110066483
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-(2-acetyl-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl)-2-oxoethyl]pyrrolidin-2-one
CID 110063777
2-methyl-1-[10-(3-phenylpropanoyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]propan-1-one
CID 110074393
1-[2-acetyl-6-(pyridin-3-ylmethyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-4-(2-methoxyphenyl)butan-1-one
CID 110065297
1-[4-(dimethylamino)azepan-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one
CID 56908749
1-[11-(6-methylpyridine-3-carbonyl)-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-2-yl]ethanone
CID 133073323

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-(1H-pyrazol-4-yl)butan-1-one?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)N1CCCCCCCN(C(=O)CCCc2cn[nH]c2)Cc2ccccc21.
What is the InChIKey of 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?
The InChIKey is VQVBIONZKBJBNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O2/c1-19(28)27-15-8-4-2-3-7-14-26(18-21-11-5-6-12-22(21)27)23(29)13-9-10-20-16-24-25-17-20/h5-6,11-12,16-17H,2-4,7-10,13-15,18H2,1H3,(H,24,25).
What are the key properties of 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?
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 has a molecular weight of 396.54 g/mol, XLogP of 4.08, 4 rotatable bonds, 1 hydrogen bond donors, and 3 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-(1H-pyrazol-4-yl)butan-1-one is sourced from PubChem (CID 110075247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).