5-(2-bromo-4,5-dimethoxyphenyl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one

C27H26BrNO3 — CID 3112013

IUPAC5-(2-bromo-4,5-dimethoxyphenyl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
SMILESCOc1cc(Br)c(C2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)cc1OC
InChIInChI=1S/C27H26BrNO3/c1-27(2)13-18-24-16-8-6-5-7-15(16)9-10-20(24)29-26(25(18)21(30)14-27)17-11-22(31-3)23(32-4)12-19(17)28/h5-12,26,29H,13-14H2,1-4H3
InChIKeyHOLXXBSSCUJNFT-UHFFFAOYSA-N
MW492.41 g/mol
LogP6.93
Rot. Bonds3

About 5-(2-bromo-4,5-dimethoxyphenyl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one

5-(2-bromo-4,5-dimethoxyphenyl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one (PubChem CID 3112013) has the molecular formula C27H26BrNO3 and a molecular weight of 492.41 g/mol. Its IUPAC name is 5-(2-bromo-4,5-dimethoxyphenyl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one.

Molecular Properties

Compound Name5-(2-bromo-4,5-dimethoxyphenyl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
PubChem CID3112013
Molecular FormulaC27H26BrNO3
Molecular Weight492.41 g/mol
Exact Mass491.11
IUPAC Name5-(2-bromo-4,5-dimethoxyphenyl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
SMILESCOc1cc(Br)c(C2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)cc1OC
InChIInChI=1S/C27H26BrNO3/c1-27(2)13-18-24-16-8-6-5-7-15(16)9-10-20(24)29-26(25(18)21(30)14-27)17-11-22(31-3)23(32-4)12-19(17)28/h5-12,26,29H,13-14H2,1-4H3
InChIKeyHOLXXBSSCUJNFT-UHFFFAOYSA-N
XLogP6.93
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.41
LogP ≤ 56.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-(2-bromo-4,5-dimethoxyphenyl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one with MolForge

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Related Compounds

ethyl 2-[5-bromo-4-(2,2-dimethyl-4-oxo-1,3,5,6-tetrahydrobenzo[a]phenanthridin-5-yl)-2-methoxyphenoxy]acetate
CID 2858177
5-(2-fluoro-4,5-dimethoxyphenyl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
CID 56973433
(5S)-5-(2,3-dimethoxyphenyl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
CID 1049968
(5R)-5-(2-hydroxy-3-methoxyphenyl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
CID 1041917
5-(3,5-dibromo-2-hydroxyphenyl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
CID 2844473
5-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
CID 3111483
[5-[(5R)-2,2-dimethyl-4-oxo-1,3,5,6-tetrahydrobenzo[a]phenanthridin-5-yl]-2-methoxyphenyl] acetate
CID 1079452
(5S)-2,2-dimethyl-5-(2-methylphenyl)-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
CID 1235269
5-[4-[4-(2,2-dimethyl-4-oxo-1,3,5,6-tetrahydrobenzo[a]phenanthridin-5-yl)phenyl]phenyl]-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
CID 3378842
2-[4-(2,2-dimethyl-4-oxo-1,3,5,6-tetrahydrobenzo[a]phenanthridin-5-yl)-2-methoxyphenoxy]ethyl acetate
CID 2893237
5-(3-bromo-2-hydroxy-5-nitrophenyl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
CID 3098972
5-(3-bromo-4,5-dihydroxyphenyl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
CID 66695494

Frequently Asked Questions

What is the IUPAC name of 5-(2-bromo-4,5-dimethoxyphenyl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one?
The IUPAC name of 5-(2-bromo-4,5-dimethoxyphenyl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one (CID 3112013) is 5-(2-bromo-4,5-dimethoxyphenyl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one.
What is the SMILES notation for 5-(2-bromo-4,5-dimethoxyphenyl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one?
The canonical SMILES for 5-(2-bromo-4,5-dimethoxyphenyl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one is COc1cc(Br)c(C2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)cc1OC.
What is the InChIKey of 5-(2-bromo-4,5-dimethoxyphenyl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one?
The InChIKey is HOLXXBSSCUJNFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26BrNO3/c1-27(2)13-18-24-16-8-6-5-7-15(16)9-10-20(24)29-26(25(18)21(30)14-27)17-11-22(31-3)23(32-4)12-19(17)28/h5-12,26,29H,13-14H2,1-4H3.
What are the key properties of 5-(2-bromo-4,5-dimethoxyphenyl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one?
5-(2-bromo-4,5-dimethoxyphenyl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one has a molecular weight of 492.41 g/mol, XLogP of 6.93, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-bromo-4,5-dimethoxyphenyl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one is sourced from PubChem (CID 3112013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).