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

C26H26BrClN4O4 — CID 155302621

IUPAC4-(4-bromo-3-chlorobenzoyl)-14-[(4-methoxyphenyl)methyl]-4,7,9,14-tetrazatricyclo[7.6.0.02,7]pentadec-1-ene-8,15-dione
SMILESCOc1ccc(CN2CCCCn3c(c4n(c3=O)CCN(C(=O)c3ccc(Br)c(Cl)c3)C4)C2=O)cc1
InChIInChI=1S/C26H26BrClN4O4/c1-36-19-7-4-17(5-8-19)15-29-10-2-3-11-32-23(25(29)34)22-16-30(12-13-31(22)26(32)35)24(33)18-6-9-20(27)21(28)14-18/h4-9,14H,2-3,10-13,15-16H2,1H3
InChIKeyTZMATERSWHODCD-UHFFFAOYSA-N
MW573.88 g/mol
LogP4.17
Rot. Bonds4

About 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

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 (PubChem CID 155302621) has the molecular formula C26H26BrClN4O4 and a molecular weight of 573.88 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-(4-bromo-3-chlorobenzoyl)-14-[(4-methoxyphenyl)methyl]-4,7,9,14-tetrazatricyclo[7.6.0.02,7]pentadec-1-ene-8,15-dione
PubChem CID155302621
Molecular FormulaC26H26BrClN4O4
Molecular Weight573.88 g/mol
Exact Mass572.08
IUPAC Name4-(4-bromo-3-chlorobenzoyl)-14-[(4-methoxyphenyl)methyl]-4,7,9,14-tetrazatricyclo[7.6.0.02,7]pentadec-1-ene-8,15-dione
SMILESCOc1ccc(CN2CCCCn3c(c4n(c3=O)CCN(C(=O)c3ccc(Br)c(Cl)c3)C4)C2=O)cc1
InChIInChI=1S/C26H26BrClN4O4/c1-36-19-7-4-17(5-8-19)15-29-10-2-3-11-32-23(25(29)34)22-16-30(12-13-31(22)26(32)35)24(33)18-6-9-20(27)21(28)14-18/h4-9,14H,2-3,10-13,15-16H2,1H3
InChIKeyTZMATERSWHODCD-UHFFFAOYSA-N
XLogP4.17
TPSA76.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.88
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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
(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
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
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
12-(3,4-dichlorobenzoyl)-4-[(4-methoxyphenyl)methyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one
CID 155342725
7-(4-bromo-3-chlorobenzoyl)-2-(4-methoxyphenyl)-3-oxo-N-phenyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide
CID 155302623
N-(3-benzyl-2-pyridinyl)-7-(4-bromo-3-chlorobenzoyl)-2-(4-methoxyphenyl)-3-oxo-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide
CID 165414063
(5R)-4-(3,4-dichlorobenzoyl)-13-[(4-methoxyphenyl)methyl]-5-methyl-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-14-one
CID 155342591
7-(4-bromo-3-chlorobenzoyl)-N-(5-methoxy-2,3-dihydro-1H-inden-1-yl)-2-(4-methoxyphenyl)-3-oxo-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide
CID 167366421

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(CN2CCCCn3c(c4n(c3=O)CCN(C(=O)c3ccc(Br)c(Cl)c3)C4)C2=O)cc1.
What is the InChIKey of 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?
The InChIKey is TZMATERSWHODCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26BrClN4O4/c1-36-19-7-4-17(5-8-19)15-29-10-2-3-11-32-23(25(29)34)22-16-30(12-13-31(22)26(32)35)24(33)18-6-9-20(27)21(28)14-18/h4-9,14H,2-3,10-13,15-16H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 573.88 g/mol, XLogP of 4.17, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155302621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).