(14R)-5-bromo-11-phenyl-1,9,12,13-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2(7),3,5,8,11,15,17,19-octaene-10,21-dione

C23H13BrN4O2 — CID 95636207

IUPAC(14R)-5-bromo-11-phenyl-1,9,12,13-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2(7),3,5,8,11,15,17,19-octaene-10,21-dione
SMILESO=C1c2ccccc2[C@@H]2N1c1ccc(Br)cc1-c1nc(=O)c(-c3ccccc3)nn12
InChIInChI=1S/C23H13BrN4O2/c24-14-10-11-18-17(12-14)20-25-21(29)19(13-6-2-1-3-7-13)26-28(20)22-15-8-4-5-9-16(15)23(30)27(18)22/h1-12,22H/t22-/m1/s1
InChIKeyMJOZLYOYPVAYIH-JOCHJYFZSA-N
MW457.29 g/mol
LogP4.26
Rot. Bonds1

About (14R)-5-bromo-11-phenyl-1,9,12,13-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2(7),3,5,8,11,15,17,19-octaene-10,21-dione

(14R)-5-bromo-11-phenyl-1,9,12,13-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2(7),3,5,8,11,15,17,19-octaene-10,21-dione (PubChem CID 95636207) has the molecular formula C23H13BrN4O2 and a molecular weight of 457.29 g/mol. Its IUPAC name is (14R)-5-bromo-11-phenyl-1,9,12,13-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2(7),3,5,8,11,15,17,19-octaene-10,21-dione.

Molecular Properties

Compound Name(14R)-5-bromo-11-phenyl-1,9,12,13-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2(7),3,5,8,11,15,17,19-octaene-10,21-dione
PubChem CID95636207
Molecular FormulaC23H13BrN4O2
Molecular Weight457.29 g/mol
Exact Mass456.02
IUPAC Name(14R)-5-bromo-11-phenyl-1,9,12,13-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2(7),3,5,8,11,15,17,19-octaene-10,21-dione
SMILESO=C1c2ccccc2[C@@H]2N1c1ccc(Br)cc1-c1nc(=O)c(-c3ccccc3)nn12
InChIInChI=1S/C23H13BrN4O2/c24-14-10-11-18-17(12-14)20-25-21(29)19(13-6-2-1-3-7-13)26-28(20)22-15-8-4-5-9-16(15)23(30)27(18)22/h1-12,22H/t22-/m1/s1
InChIKeyMJOZLYOYPVAYIH-JOCHJYFZSA-N
XLogP4.26
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.29
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (14R)-5-bromo-11-phenyl-1,9,12,13-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2(7),3,5,8,11,15,17,19-octaene-10,21-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(14R)-4-fluoro-11-phenyl-1,9,12,13-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2(7),3,5,8,11,15,17,19-octaene-10,21-dione
CID 95636211
3-methyl-11-phenyl-1,9,12,13-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,11,15,17,19-octaene-10,21-dione
CID 56806824
8-bromo-5-(2-methylphenyl)-12,13-dihydro-4bH-isoquinolino[2,1-a]quinazolin-6-one
CID 102599752
(2Z)-2-[5-bromo-1-[(2-fluorophenyl)methyl]-2-oxoindol-3-ylidene]-6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
CID 18804764
2-[5-bromo-1-[(2-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
CID 4500831
2-(2,5-dibromophenyl)-3-phenylquinoxaline
CID 101356816
(6S)-6-(2-methoxyphenyl)-3-(4-methylphenyl)-6,7-dihydro-[1,2,4]triazino[2,3-c]quinazolin-2-one
CID 98213300
(6R)-3-(4-methoxyphenyl)-6-propan-2-yl-6,7-dihydro-[1,2,4]triazino[2,3-c]quinazolin-2-one
CID 98213316
2-[(6aR)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]acetic acid
CID 99963175
(6aS)-6-(dimethylamino)-6aH-isoindolo[2,3-a]quinazoline-5,11-dione
CID 7353211
(6aS)-6-(4-methoxyphenyl)-6aH-isoindolo[2,3-a]quinazoline-5,11-dione
CID 40715931
1-[4-bromo-2-(2-phenylbenzimidazol-1-yl)phenyl]-2-phenylbenzimidazole
CID 141480526

Frequently Asked Questions

What is the IUPAC name of (14R)-5-bromo-11-phenyl-1,9,12,13-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2(7),3,5,8,11,15,17,19-octaene-10,21-dione?
The IUPAC name of (14R)-5-bromo-11-phenyl-1,9,12,13-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2(7),3,5,8,11,15,17,19-octaene-10,21-dione (CID 95636207) is (14R)-5-bromo-11-phenyl-1,9,12,13-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2(7),3,5,8,11,15,17,19-octaene-10,21-dione.
What is the SMILES notation for (14R)-5-bromo-11-phenyl-1,9,12,13-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2(7),3,5,8,11,15,17,19-octaene-10,21-dione?
The canonical SMILES for (14R)-5-bromo-11-phenyl-1,9,12,13-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2(7),3,5,8,11,15,17,19-octaene-10,21-dione is O=C1c2ccccc2[C@@H]2N1c1ccc(Br)cc1-c1nc(=O)c(-c3ccccc3)nn12.
What is the InChIKey of (14R)-5-bromo-11-phenyl-1,9,12,13-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2(7),3,5,8,11,15,17,19-octaene-10,21-dione?
The InChIKey is MJOZLYOYPVAYIH-JOCHJYFZSA-N. The full InChI is InChI=1S/C23H13BrN4O2/c24-14-10-11-18-17(12-14)20-25-21(29)19(13-6-2-1-3-7-13)26-28(20)22-15-8-4-5-9-16(15)23(30)27(18)22/h1-12,22H/t22-/m1/s1.
What are the key properties of (14R)-5-bromo-11-phenyl-1,9,12,13-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2(7),3,5,8,11,15,17,19-octaene-10,21-dione?
(14R)-5-bromo-11-phenyl-1,9,12,13-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2(7),3,5,8,11,15,17,19-octaene-10,21-dione has a molecular weight of 457.29 g/mol, XLogP of 4.26, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (14R)-5-bromo-11-phenyl-1,9,12,13-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2(7),3,5,8,11,15,17,19-octaene-10,21-dione is sourced from PubChem (CID 95636207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).