(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

C24H21BrClFN4O3 — CID 155302629

IUPAC(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
SMILESO=C(c1ccc(Br)c(Cl)c1)N1CCn2c(c3n(c2=O)C[C@@H](F)CN(Cc2ccccc2)C3=O)C1
InChIInChI=1S/C24H21BrClFN4O3/c25-18-7-6-16(10-19(18)26)22(32)28-8-9-30-20(14-28)21-23(33)29(11-15-4-2-1-3-5-15)12-17(27)13-31(21)24(30)34/h1-7,10,17H,8-9,11-14H2/t17-/m0/s1
InChIKeyLKIWZENKXLHTOZ-KRWDZBQOSA-N
MW547.81 g/mol
LogP3.72
Rot. Bonds3

About (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

(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 (PubChem CID 155302629) has the molecular formula C24H21BrClFN4O3 and a molecular weight of 547.81 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID155302629
Molecular FormulaC24H21BrClFN4O3
Molecular Weight547.81 g/mol
Exact Mass546.05
IUPAC Name(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
SMILESO=C(c1ccc(Br)c(Cl)c1)N1CCn2c(c3n(c2=O)C[C@@H](F)CN(Cc2ccccc2)C3=O)C1
InChIInChI=1S/C24H21BrClFN4O3/c25-18-7-6-16(10-19(18)26)22(32)28-8-9-30-20(14-28)21-23(33)29(11-15-4-2-1-3-5-15)12-17(27)13-31(21)24(30)34/h1-7,10,17H,8-9,11-14H2/t17-/m0/s1
InChIKeyLKIWZENKXLHTOZ-KRWDZBQOSA-N
XLogP3.72
TPSA67.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.81
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

(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
(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
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
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
2-benzyl-7-(4-bromo-3-chlorobenzoyl)-N-[(4-methoxyphenyl)methyl]-3-oxo-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide
CID 155213425
N-benzyl-7-(4-bromo-3-chlorobenzoyl)-2-(3-chlorophenyl)-3-oxo-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide
CID 155285434
7-(4-bromo-3-chlorobenzoyl)-2-cyclopropyl-1-[(3S)-3-phenylbutanoyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-3-one
CID 159809389
1-(4-benzyl-2-pyridinyl)-7-(4-bromo-3-chlorobenzoyl)-2-(4-methoxyphenyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-3-one
CID 155302490
1-(3-benzyl-2-pyridinyl)-7-(4-bromo-3-chlorobenzoyl)-2-(4-methoxyphenyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-3-one
CID 167366420
7-(4-bromo-3-chlorobenzoyl)-2-[4-(3,3-difluorocyclobutyl)oxyphenyl]-1-(3-phenylpropanoyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-3-one
CID 158490823
N-benzyl-7-(4-bromo-3-chlorobenzoyl)-3-oxo-2-[4-[(2R)-2-(trifluoromethyl)morpholin-4-yl]phenyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide
CID 165414014
N-benzyl-7-(4-bromo-3-chlorobenzoyl)-2-[4-(3,3-difluorocyclobutyl)oxyphenyl]-3-oxo-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide
CID 155285610

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(c1ccc(Br)c(Cl)c1)N1CCn2c(c3n(c2=O)C[C@@H](F)CN(Cc2ccccc2)C3=O)C1.
What is the InChIKey of (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?
The InChIKey is LKIWZENKXLHTOZ-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H21BrClFN4O3/c25-18-7-6-16(10-19(18)26)22(32)28-8-9-30-20(14-28)21-23(33)29(11-15-4-2-1-3-5-15)12-17(27)13-31(21)24(30)34/h1-7,10,17H,8-9,11-14H2/t17-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 547.81 g/mol, XLogP of 3.72, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 155302629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).