17-(2-benzoyl-4-chlorophenyl)-1,8-dibromo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione

C31H18Br2ClNO3 — CID 3114420

IUPAC17-(2-benzoyl-4-chlorophenyl)-1,8-dibromo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
SMILESO=C(c1ccccc1)c1cc(Cl)ccc1N1C(=O)C2C(C1=O)C1(Br)c3ccccc3C2(Br)c2ccccc21
InChIInChI=1S/C31H18Br2ClNO3/c32-30-20-10-4-5-11-21(20)31(33,23-13-7-6-12-22(23)30)26-25(30)28(37)35(29(26)38)24-15-14-18(34)16-19(24)27(36)17-8-2-1-3-9-17/h1-16,25-26H
InChIKeyHEJHJFSFHDAPGX-UHFFFAOYSA-N
MW647.75 g/mol
LogP6.98
Rot. Bonds3

About 17-(2-benzoyl-4-chlorophenyl)-1,8-dibromo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione

17-(2-benzoyl-4-chlorophenyl)-1,8-dibromo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (PubChem CID 3114420) has the molecular formula C31H18Br2ClNO3 and a molecular weight of 647.75 g/mol. Its IUPAC name is 17-(2-benzoyl-4-chlorophenyl)-1,8-dibromo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione.

Molecular Properties

Compound Name17-(2-benzoyl-4-chlorophenyl)-1,8-dibromo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
PubChem CID3114420
Molecular FormulaC31H18Br2ClNO3
Molecular Weight647.75 g/mol
Exact Mass644.93
IUPAC Name17-(2-benzoyl-4-chlorophenyl)-1,8-dibromo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
SMILESO=C(c1ccccc1)c1cc(Cl)ccc1N1C(=O)C2C(C1=O)C1(Br)c3ccccc3C2(Br)c2ccccc21
InChIInChI=1S/C31H18Br2ClNO3/c32-30-20-10-4-5-11-21(20)31(33,23-13-7-6-12-22(23)30)26-25(30)28(37)35(29(26)38)24-15-14-18(34)16-19(24)27(36)17-8-2-1-3-9-17/h1-16,25-26H
InChIKeyHEJHJFSFHDAPGX-UHFFFAOYSA-N
XLogP6.98
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.75
LogP ≤ 56.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 17-(2-benzoyl-4-chlorophenyl)-1,8-dibromo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione with MolForge

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Related Compounds

(1S,2S,6S,7R)-4-(2-benzoyl-4-chlorophenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 11896118
2-(2-benzoyl-4-chlorophenyl)-5-[2-(2-benzoyl-4-chlorophenyl)-1,3-dioxoisoindole-5-carbonyl]isoindole-1,3-dione
CID 3110126
2-(2-benzoyl-4-chlorophenyl)-4-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 3812241
(3aR,4S,7aS)-2-(2-benzoyl-4-chlorophenyl)-4-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 11892758
(3aS,6aR)-3-benzoyl-5-(2,5-dichlorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7056092
2-[(15R,19R)-1,8-dibromo-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-N-hydroxybenzeneamine oxide
CID 163177124
phenacyl 3-[(15R,19R)-1,8-dibromo-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzoate
CID 40735479
3-(2-benzoyl-4-chlorophenyl)-1-phenyl-2H-triazol-1-ium-4-one
CID 134098456
cyclohexyl 3-[(15S,19R)-1,8-dibromo-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzoate
CID 7121270
propan-2-yl 3-[(15R,19R)-1,8-dibromo-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzoate
CID 98161531
(15S,19R)-1,8-dibromo-17-[4-chloro-3-(trifluoromethyl)phenyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 98104208
[5-(5-chloro-2-hydroxybenzoyl)-2-morpholin-4-ylphenyl]-phenylmethanone
CID 132537191

Frequently Asked Questions

What is the IUPAC name of 17-(2-benzoyl-4-chlorophenyl)-1,8-dibromo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?
The IUPAC name of 17-(2-benzoyl-4-chlorophenyl)-1,8-dibromo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (CID 3114420) is 17-(2-benzoyl-4-chlorophenyl)-1,8-dibromo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione.
What is the SMILES notation for 17-(2-benzoyl-4-chlorophenyl)-1,8-dibromo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?
The canonical SMILES for 17-(2-benzoyl-4-chlorophenyl)-1,8-dibromo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione is O=C(c1ccccc1)c1cc(Cl)ccc1N1C(=O)C2C(C1=O)C1(Br)c3ccccc3C2(Br)c2ccccc21.
What is the InChIKey of 17-(2-benzoyl-4-chlorophenyl)-1,8-dibromo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?
The InChIKey is HEJHJFSFHDAPGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H18Br2ClNO3/c32-30-20-10-4-5-11-21(20)31(33,23-13-7-6-12-22(23)30)26-25(30)28(37)35(29(26)38)24-15-14-18(34)16-19(24)27(36)17-8-2-1-3-9-17/h1-16,25-26H.
What are the key properties of 17-(2-benzoyl-4-chlorophenyl)-1,8-dibromo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?
17-(2-benzoyl-4-chlorophenyl)-1,8-dibromo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione has a molecular weight of 647.75 g/mol, XLogP of 6.98, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 17-(2-benzoyl-4-chlorophenyl)-1,8-dibromo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione is sourced from PubChem (CID 3114420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).