(12S)-12-(2-chlorophenyl)-9,9-dimethyl-7,8,10,12-tetrahydrobenzo[b][4,7]phenanthrolin-11-one

C24H21ClN2O — CID 1283034

IUPAC(12S)-12-(2-chlorophenyl)-9,9-dimethyl-7,8,10,12-tetrahydrobenzo[b][4,7]phenanthrolin-11-one
SMILESCC1(C)CC(=O)C2=C(C1)Nc1ccc3ncccc3c1[C@@H]2c1ccccc1Cl
InChIInChI=1S/C24H21ClN2O/c1-24(2)12-19-23(20(28)13-24)22(14-6-3-4-8-16(14)25)21-15-7-5-11-26-17(15)9-10-18(21)27-19/h3-11,22,27H,12-13H2,1-2H3/t22-/m0/s1
InChIKeyFLBGZRASUOJRMN-QFIPXVFZSA-N
MW388.90 g/mol
LogP6.09
Rot. Bonds1

About (12S)-12-(2-chlorophenyl)-9,9-dimethyl-7,8,10,12-tetrahydrobenzo[b][4,7]phenanthrolin-11-one

(12S)-12-(2-chlorophenyl)-9,9-dimethyl-7,8,10,12-tetrahydrobenzo[b][4,7]phenanthrolin-11-one (PubChem CID 1283034) has the molecular formula C24H21ClN2O and a molecular weight of 388.90 g/mol. Its IUPAC name is (12S)-12-(2-chlorophenyl)-9,9-dimethyl-7,8,10,12-tetrahydrobenzo[b][4,7]phenanthrolin-11-one.

Molecular Properties

Compound Name(12S)-12-(2-chlorophenyl)-9,9-dimethyl-7,8,10,12-tetrahydrobenzo[b][4,7]phenanthrolin-11-one
PubChem CID1283034
Molecular FormulaC24H21ClN2O
Molecular Weight388.90 g/mol
Exact Mass388.13
IUPAC Name(12S)-12-(2-chlorophenyl)-9,9-dimethyl-7,8,10,12-tetrahydrobenzo[b][4,7]phenanthrolin-11-one
SMILESCC1(C)CC(=O)C2=C(C1)Nc1ccc3ncccc3c1[C@@H]2c1ccccc1Cl
InChIInChI=1S/C24H21ClN2O/c1-24(2)12-19-23(20(28)13-24)22(14-6-3-4-8-16(14)25)21-15-7-5-11-26-17(15)9-10-18(21)27-19/h3-11,22,27H,12-13H2,1-2H3/t22-/m0/s1
InChIKeyFLBGZRASUOJRMN-QFIPXVFZSA-N
XLogP6.09
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.90
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (12S)-12-(2-chlorophenyl)-9,9-dimethyl-7,8,10,12-tetrahydrobenzo[b][4,7]phenanthrolin-11-one with MolForge

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Related Compounds

12-(5-chloro-2-pyridinyl)-9,9-dimethyl-7,8,10,12-tetrahydrobenzo[b][4,7]phenanthrolin-11-one
CID 145288371
(12S)-9,9-dimethyl-12-thiophen-2-yl-7,8,10,12-tetrahydrobenzo[b][4,7]phenanthrolin-11-one
CID 7480480
12-(6-bromo-3-pyridinyl)-9,9-dimethyl-7,8,10,12-tetrahydrobenzo[b][4,7]phenanthrolin-11-one
CID 140930926
12-(5-bromo-2-pyridinyl)-9,9-dimethyl-7,8,10,12-tetrahydrobenzo[b][4,7]phenanthrolin-11-one
CID 140930889
(12R)-12-(4-ethoxyphenyl)-9,9-dimethyl-7,8,10,12-tetrahydrobenzo[b][4,7]phenanthrolin-11-one
CID 1044528
(12S)-12-(3,4-dimethoxyphenyl)-9,9-dimethyl-7,8,10,12-tetrahydrobenzo[b][4,7]phenanthrolin-11-one
CID 1265819
9,9-dimethyl-12-(3-nitrophenyl)-7,8,10,12-tetrahydrobenzo[b][4,7]phenanthrolin-11-one
CID 4583101
9,9-dimethyl-12-[3-(trifluoromethyl)phenyl]-7,8,10,12-tetrahydrobenzo[b][4,7]phenanthrolin-11-one
CID 140930883
(4R)-4-(2-chlorophenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-[1,2]oxazolo[5,4-b]quinolin-5-one
CID 136728446
(12R)-9,9-dimethyl-12-naphthalen-1-yl-7,8,10,12-tetrahydrobenzo[a]acridin-11-one
CID 7231056
9-(2-chloro-3-pyridinyl)-3,3,6,6-tetramethyl-2,4,5,7,9,10-hexahydroacridine-1,8-dione
CID 51058218
13-(2-chlorophenyl)-8-ethyl-3,3-dimethyl-2,4,5,13-tetrahydroindolo[3,2-a]acridin-1-one
CID 139222565

Frequently Asked Questions

What is the IUPAC name of (12S)-12-(2-chlorophenyl)-9,9-dimethyl-7,8,10,12-tetrahydrobenzo[b][4,7]phenanthrolin-11-one?
The IUPAC name of (12S)-12-(2-chlorophenyl)-9,9-dimethyl-7,8,10,12-tetrahydrobenzo[b][4,7]phenanthrolin-11-one (CID 1283034) is (12S)-12-(2-chlorophenyl)-9,9-dimethyl-7,8,10,12-tetrahydrobenzo[b][4,7]phenanthrolin-11-one.
What is the SMILES notation for (12S)-12-(2-chlorophenyl)-9,9-dimethyl-7,8,10,12-tetrahydrobenzo[b][4,7]phenanthrolin-11-one?
The canonical SMILES for (12S)-12-(2-chlorophenyl)-9,9-dimethyl-7,8,10,12-tetrahydrobenzo[b][4,7]phenanthrolin-11-one is CC1(C)CC(=O)C2=C(C1)Nc1ccc3ncccc3c1[C@@H]2c1ccccc1Cl.
What is the InChIKey of (12S)-12-(2-chlorophenyl)-9,9-dimethyl-7,8,10,12-tetrahydrobenzo[b][4,7]phenanthrolin-11-one?
The InChIKey is FLBGZRASUOJRMN-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H21ClN2O/c1-24(2)12-19-23(20(28)13-24)22(14-6-3-4-8-16(14)25)21-15-7-5-11-26-17(15)9-10-18(21)27-19/h3-11,22,27H,12-13H2,1-2H3/t22-/m0/s1.
What are the key properties of (12S)-12-(2-chlorophenyl)-9,9-dimethyl-7,8,10,12-tetrahydrobenzo[b][4,7]phenanthrolin-11-one?
(12S)-12-(2-chlorophenyl)-9,9-dimethyl-7,8,10,12-tetrahydrobenzo[b][4,7]phenanthrolin-11-one has a molecular weight of 388.90 g/mol, XLogP of 6.09, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (12S)-12-(2-chlorophenyl)-9,9-dimethyl-7,8,10,12-tetrahydrobenzo[b][4,7]phenanthrolin-11-one is sourced from PubChem (CID 1283034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).