1-[3-(2-benzyl-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-11-carbonyl)azetidin-1-yl]ethanone

C28H37N3O2 — CID 133073564

IUPAC1-[3-(2-benzyl-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-11-carbonyl)azetidin-1-yl]ethanone
SMILESCC(=O)N1CC(C(=O)N2CCCCCCCCN(Cc3ccccc3)c3ccccc3C2)C1
InChIInChI=1S/C28H37N3O2/c1-23(32)31-21-26(22-31)28(33)30-18-12-5-3-2-4-11-17-29(19-24-13-7-6-8-14-24)27-16-10-9-15-25(27)20-30/h6-10,13-16,26H,2-5,11-12,17-22H2,1H3
InChIKeyINSKZXGMUVQXKX-UHFFFAOYSA-N
MW447.62 g/mol
LogP4.85
Rot. Bonds3

About 1-[3-(2-benzyl-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-11-carbonyl)azetidin-1-yl]ethanone

1-[3-(2-benzyl-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-11-carbonyl)azetidin-1-yl]ethanone (PubChem CID 133073564) has the molecular formula C28H37N3O2 and a molecular weight of 447.62 g/mol. Its IUPAC name is 1-[3-(2-benzyl-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-11-carbonyl)azetidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[3-(2-benzyl-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-11-carbonyl)azetidin-1-yl]ethanone
PubChem CID133073564
Molecular FormulaC28H37N3O2
Molecular Weight447.62 g/mol
Exact Mass447.29
IUPAC Name1-[3-(2-benzyl-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-11-carbonyl)azetidin-1-yl]ethanone
SMILESCC(=O)N1CC(C(=O)N2CCCCCCCCN(Cc3ccccc3)c3ccccc3C2)C1
InChIInChI=1S/C28H37N3O2/c1-23(32)31-21-26(22-31)28(33)30-18-12-5-3-2-4-11-17-29(19-24-13-7-6-8-14-24)27-16-10-9-15-25(27)20-30/h6-10,13-16,26H,2-5,11-12,17-22H2,1H3
InChIKeyINSKZXGMUVQXKX-UHFFFAOYSA-N
XLogP4.85
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.62
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2-benzyl-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-11-yl)-(7-bicyclo[4.1.0]heptanyl)methanone
CID 110075525
4-(4-acetyl-1,4-diazepane-1-carbonyl)-1-benzylpyrrolidin-2-one
CID 56807347
1-[(3R)-1-benzyl-3,4-dihydro-2H-quinolin-3-yl]ethanone
CID 22882347
cyclopropyl-[3-(1-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl)piperidin-1-yl]methanone
CID 71933736
1-(2-acetyl-2,9-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl)-3-phenylpropan-1-one
CID 133066062
(3-benzyl-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,4]benzodiazepin-6-yl)-cyclobutylmethanone
CID 67001639
1-[3-(2,3-dihydroindole-1-carbonyl)azetidin-1-yl]ethanone
CID 90511233
[4-(2,3-dihydroindol-1-ylmethyl)phenyl]-piperidin-1-ylmethanone
CID 38000598
1-(2-benzyl-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-11-yl)-3-[6-methyl-2-(1-methylsulfonylpiperidin-3-yl)pyrimidin-4-yl]propan-1-one
CID 133070088
[(3R)-1-benzylpiperidin-3-yl]-piperidin-1-ylmethanone
CID 756196
azepan-1-yl-[(3R)-1-benzylpiperidin-3-yl]methanone
CID 756185
1-(3-acetyl-18-benzyl-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-11-yl)-2-methylpropan-1-one
CID 110071794

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-benzyl-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-11-carbonyl)azetidin-1-yl]ethanone?
The IUPAC name of 1-[3-(2-benzyl-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-11-carbonyl)azetidin-1-yl]ethanone (CID 133073564) is 1-[3-(2-benzyl-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-11-carbonyl)azetidin-1-yl]ethanone.
What is the SMILES notation for 1-[3-(2-benzyl-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-11-carbonyl)azetidin-1-yl]ethanone?
The canonical SMILES for 1-[3-(2-benzyl-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-11-carbonyl)azetidin-1-yl]ethanone is CC(=O)N1CC(C(=O)N2CCCCCCCCN(Cc3ccccc3)c3ccccc3C2)C1.
What is the InChIKey of 1-[3-(2-benzyl-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-11-carbonyl)azetidin-1-yl]ethanone?
The InChIKey is INSKZXGMUVQXKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N3O2/c1-23(32)31-21-26(22-31)28(33)30-18-12-5-3-2-4-11-17-29(19-24-13-7-6-8-14-24)27-16-10-9-15-25(27)20-30/h6-10,13-16,26H,2-5,11-12,17-22H2,1H3.
What are the key properties of 1-[3-(2-benzyl-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-11-carbonyl)azetidin-1-yl]ethanone?
1-[3-(2-benzyl-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-11-carbonyl)azetidin-1-yl]ethanone has a molecular weight of 447.62 g/mol, XLogP of 4.85, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-benzyl-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-11-carbonyl)azetidin-1-yl]ethanone is sourced from PubChem (CID 133073564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).