4-(4-bromo-3-chlorobenzoyl)-13-(2-methylpropyl)-4,7,9,13-tetrazatricyclo[7.5.0.02,7]tetradec-1-ene-8,14-dione

C21H24BrClN4O3 — CID 155302381

IUPAC4-(4-bromo-3-chlorobenzoyl)-13-(2-methylpropyl)-4,7,9,13-tetrazatricyclo[7.5.0.02,7]tetradec-1-ene-8,14-dione
SMILESCC(C)CN1CCCn2c(c3n(c2=O)CCN(C(=O)c2ccc(Br)c(Cl)c2)C3)C1=O
InChIInChI=1S/C21H24BrClN4O3/c1-13(2)11-24-6-3-7-27-18(20(24)29)17-12-25(8-9-26(17)21(27)30)19(28)14-4-5-15(22)16(23)10-14/h4-5,10,13H,3,6-9,11-12H2,1-2H3
InChIKeyHMLBBCFNGBYDJS-UHFFFAOYSA-N
MW495.81 g/mol
LogP3.22
Rot. Bonds3

About 4-(4-bromo-3-chlorobenzoyl)-13-(2-methylpropyl)-4,7,9,13-tetrazatricyclo[7.5.0.02,7]tetradec-1-ene-8,14-dione

4-(4-bromo-3-chlorobenzoyl)-13-(2-methylpropyl)-4,7,9,13-tetrazatricyclo[7.5.0.02,7]tetradec-1-ene-8,14-dione (PubChem CID 155302381) has the molecular formula C21H24BrClN4O3 and a molecular weight of 495.81 g/mol. Its IUPAC name is 4-(4-bromo-3-chlorobenzoyl)-13-(2-methylpropyl)-4,7,9,13-tetrazatricyclo[7.5.0.02,7]tetradec-1-ene-8,14-dione.

Molecular Properties

Compound Name4-(4-bromo-3-chlorobenzoyl)-13-(2-methylpropyl)-4,7,9,13-tetrazatricyclo[7.5.0.02,7]tetradec-1-ene-8,14-dione
PubChem CID155302381
Molecular FormulaC21H24BrClN4O3
Molecular Weight495.81 g/mol
Exact Mass494.07
IUPAC Name4-(4-bromo-3-chlorobenzoyl)-13-(2-methylpropyl)-4,7,9,13-tetrazatricyclo[7.5.0.02,7]tetradec-1-ene-8,14-dione
SMILESCC(C)CN1CCCn2c(c3n(c2=O)CCN(C(=O)c2ccc(Br)c(Cl)c2)C3)C1=O
InChIInChI=1S/C21H24BrClN4O3/c1-13(2)11-24-6-3-7-27-18(20(24)29)17-12-25(8-9-26(17)21(27)30)19(28)14-4-5-15(22)16(23)10-14/h4-5,10,13H,3,6-9,11-12H2,1-2H3
InChIKeyHMLBBCFNGBYDJS-UHFFFAOYSA-N
XLogP3.22
TPSA67.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.81
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-(4-bromo-3-chlorobenzoyl)-14-[(4-methoxyphenyl)methyl]-4,7,9,14-tetrazatricyclo[7.6.0.02,7]pentadec-1-ene-8,15-dione
CID 155302621
(11R)-13-benzyl-4-(4-bromo-3-chlorobenzoyl)-11-methyl-4,7,9,13-tetrazatricyclo[7.5.0.02,7]tetradec-1-ene-8,14-dione
CID 155302353
(11S)-13-benzyl-4-(4-bromo-3-chlorobenzoyl)-11-fluoro-4,7,9,13-tetrazatricyclo[7.5.0.02,7]tetradec-1-ene-8,14-dione
CID 155302629
(11R)-13-benzyl-4-(4-bromo-3-chlorobenzoyl)-11-fluoro-4,7,9,13-tetrazatricyclo[7.5.0.02,7]tetradec-1-ene-8,14-dione
CID 155302132
4-(4-bromo-3-chlorobenzoyl)-1-methyl-1,4-diazepan-2-one
CID 102847803
7-(4-bromo-3-chlorobenzoyl)-2-cyclopropyl-1-[(3S)-3-phenylbutanoyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-3-one
CID 159809389
azocan-1-yl-(4-bromo-3-chlorophenyl)methanone
CID 80979397
(4-bromo-3-chlorophenyl)-(4-propan-2-ylpiperazin-1-yl)methanone
CID 80980338
7-(4-bromo-3-chlorobenzoyl)-1-(5-phenyl-1,3-oxazol-2-yl)-2-(4-propan-2-yloxyphenyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-3-one
CID 155285693
1-(5-benzyl-1,3-thiazol-2-yl)-7-(4-bromo-3-chlorobenzoyl)-2-(4-propan-2-yloxyphenyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-3-one
CID 155213299
4-[2-(3-chloro-4-fluorophenyl)acetyl]-13-methyl-4,7,9,13-tetrazatricyclo[7.5.0.02,7]tetradec-1-ene-8,14-dione
CID 158395404
4-(3-bromo-4-chlorobenzoyl)-1-methyl-1,4-diazepan-2-one
CID 102847827

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-3-chlorobenzoyl)-13-(2-methylpropyl)-4,7,9,13-tetrazatricyclo[7.5.0.02,7]tetradec-1-ene-8,14-dione?
The IUPAC name of 4-(4-bromo-3-chlorobenzoyl)-13-(2-methylpropyl)-4,7,9,13-tetrazatricyclo[7.5.0.02,7]tetradec-1-ene-8,14-dione (CID 155302381) is 4-(4-bromo-3-chlorobenzoyl)-13-(2-methylpropyl)-4,7,9,13-tetrazatricyclo[7.5.0.02,7]tetradec-1-ene-8,14-dione.
What is the SMILES notation for 4-(4-bromo-3-chlorobenzoyl)-13-(2-methylpropyl)-4,7,9,13-tetrazatricyclo[7.5.0.02,7]tetradec-1-ene-8,14-dione?
The canonical SMILES for 4-(4-bromo-3-chlorobenzoyl)-13-(2-methylpropyl)-4,7,9,13-tetrazatricyclo[7.5.0.02,7]tetradec-1-ene-8,14-dione is CC(C)CN1CCCn2c(c3n(c2=O)CCN(C(=O)c2ccc(Br)c(Cl)c2)C3)C1=O.
What is the InChIKey of 4-(4-bromo-3-chlorobenzoyl)-13-(2-methylpropyl)-4,7,9,13-tetrazatricyclo[7.5.0.02,7]tetradec-1-ene-8,14-dione?
The InChIKey is HMLBBCFNGBYDJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrClN4O3/c1-13(2)11-24-6-3-7-27-18(20(24)29)17-12-25(8-9-26(17)21(27)30)19(28)14-4-5-15(22)16(23)10-14/h4-5,10,13H,3,6-9,11-12H2,1-2H3.
What are the key properties of 4-(4-bromo-3-chlorobenzoyl)-13-(2-methylpropyl)-4,7,9,13-tetrazatricyclo[7.5.0.02,7]tetradec-1-ene-8,14-dione?
4-(4-bromo-3-chlorobenzoyl)-13-(2-methylpropyl)-4,7,9,13-tetrazatricyclo[7.5.0.02,7]tetradec-1-ene-8,14-dione has a molecular weight of 495.81 g/mol, XLogP of 3.22, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-3-chlorobenzoyl)-13-(2-methylpropyl)-4,7,9,13-tetrazatricyclo[7.5.0.02,7]tetradec-1-ene-8,14-dione is sourced from PubChem (CID 155302381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).