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

C23H33N5O2 — CID 110063774

IUPAC1-(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
SMILESCC(=O)N1CCCCCCCN(C(=O)CCn2nc(C)nc2C)Cc2ccccc21
InChIInChI=1S/C23H33N5O2/c1-18-24-19(2)28(25-18)16-13-23(30)26-14-9-5-4-6-10-15-27(20(3)29)22-12-8-7-11-21(22)17-26/h7-8,11-12H,4-6,9-10,13-17H2,1-3H3
InChIKeyPBPKZUHGRSQRKH-UHFFFAOYSA-N
MW411.55 g/mol
LogP3.63
Rot. Bonds3

About 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

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 (PubChem CID 110063774) has the molecular formula C23H33N5O2 and a molecular weight of 411.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-(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
PubChem CID110063774
Molecular FormulaC23H33N5O2
Molecular Weight411.55 g/mol
Exact Mass411.26
IUPAC Name1-(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
SMILESCC(=O)N1CCCCCCCN(C(=O)CCn2nc(C)nc2C)Cc2ccccc21
InChIInChI=1S/C23H33N5O2/c1-18-24-19(2)28(25-18)16-13-23(30)26-14-9-5-4-6-10-15-27(20(3)29)22-12-8-7-11-21(22)17-26/h7-8,11-12H,4-6,9-10,13-17H2,1-3H3
InChIKeyPBPKZUHGRSQRKH-UHFFFAOYSA-N
XLogP3.63
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.55
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-acetyl-15-(morpholin-4-ylmethyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-10-yl]-3-(3,5-dimethyl-1,2,4-triazol-1-yl)propan-1-one
CID 133072138
1-[11-acetyl-18-(pyridin-2-ylmethyl)-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-3-yl]-3-(3,5-dimethyl-1,2,4-triazol-1-yl)propan-1-one
CID 155993228
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-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-11-yl)-2-(2-methylphenyl)ethanone
CID 133073579
1-(4-acetylspiro[3,5-dihydro-1,4-benzoxazepine-2,3'-piperidine]-1'-yl)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)propan-1-one
CID 110213552
3-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-(2-oxa-6-azabicyclo[12.4.0]octadeca-1(18),14,16-trien-6-yl)propan-1-one
CID 155994956
1-(2-acetyl-6-methyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl)-3-(3-methyl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 110064493
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
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
4-[3-(2-acetyl-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl)-3-oxopropyl]-N-methylbenzenesulfonamide
CID 110063764

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)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)propan-1-one?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)N1CCCCCCCN(C(=O)CCn2nc(C)nc2C)Cc2ccccc21.
What is the InChIKey of 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?
The InChIKey is PBPKZUHGRSQRKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5O2/c1-18-24-19(2)28(25-18)16-13-23(30)26-14-9-5-4-6-10-15-27(20(3)29)22-12-8-7-11-21(22)17-26/h7-8,11-12H,4-6,9-10,13-17H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 411.55 g/mol, XLogP of 3.63, 3 rotatable bonds, 0 hydrogen bond donors, and 5 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)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)propan-1-one is sourced from PubChem (CID 110063774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).