(12R)-12-[(1S)-cyclohex-3-en-1-yl]-3-methyl-8,9,10,12-tetrahydro-7H-benzo[b][4,7]phenanthrolin-11-one

C23H24N2O — CID 729178

IUPAC(12R)-12-[(1S)-cyclohex-3-en-1-yl]-3-methyl-8,9,10,12-tetrahydro-7H-benzo[b][4,7]phenanthrolin-11-one
SMILESCc1ccc2c3c(ccc2n1)NC1=C(C(=O)CCC1)[C@@H]3[C@@H]1CC=CCC1
InChIInChI=1S/C23H24N2O/c1-14-10-11-16-17(24-14)12-13-19-22(16)21(15-6-3-2-4-7-15)23-18(25-19)8-5-9-20(23)26/h2-3,10-13,15,21,25H,4-9H2,1H3/t15-,21-/m1/s1
InChIKeySCKBSNSAYTXWKL-QVKFZJNVSA-N
MW344.46 g/mol
LogP5.42
Rot. Bonds1

About (12R)-12-[(1S)-cyclohex-3-en-1-yl]-3-methyl-8,9,10,12-tetrahydro-7H-benzo[b][4,7]phenanthrolin-11-one

(12R)-12-[(1S)-cyclohex-3-en-1-yl]-3-methyl-8,9,10,12-tetrahydro-7H-benzo[b][4,7]phenanthrolin-11-one (PubChem CID 729178) has the molecular formula C23H24N2O and a molecular weight of 344.46 g/mol. Its IUPAC name is (12R)-12-[(1S)-cyclohex-3-en-1-yl]-3-methyl-8,9,10,12-tetrahydro-7H-benzo[b][4,7]phenanthrolin-11-one.

Molecular Properties

Compound Name(12R)-12-[(1S)-cyclohex-3-en-1-yl]-3-methyl-8,9,10,12-tetrahydro-7H-benzo[b][4,7]phenanthrolin-11-one
PubChem CID729178
Molecular FormulaC23H24N2O
Molecular Weight344.46 g/mol
Exact Mass344.19
IUPAC Name(12R)-12-[(1S)-cyclohex-3-en-1-yl]-3-methyl-8,9,10,12-tetrahydro-7H-benzo[b][4,7]phenanthrolin-11-one
SMILESCc1ccc2c3c(ccc2n1)NC1=C(C(=O)CCC1)[C@@H]3[C@@H]1CC=CCC1
InChIInChI=1S/C23H24N2O/c1-14-10-11-16-17(24-14)12-13-19-22(16)21(15-6-3-2-4-7-15)23-18(25-19)8-5-9-20(23)26/h2-3,10-13,15,21,25H,4-9H2,1H3/t15-,21-/m1/s1
InChIKeySCKBSNSAYTXWKL-QVKFZJNVSA-N
XLogP5.42
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.46
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

12-(3,4-dihydroxyphenyl)-3-methyl-8,9,10,12-tetrahydro-7H-benzo[b][4,7]phenanthrolin-11-one
CID 3500970
(12R)-12-(2,3-dichlorophenyl)-3-methyl-8,9,10,12-tetrahydro-7H-benzo[b][4,7]phenanthrolin-11-one
CID 1044602
(5S)-5-[(1S)-cyclohex-3-en-1-yl]-2-piperidin-1-yl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 135885326
7-(4-hydroxyphenyl)-3-methyl-9,10,11,12-tetrahydro-7H-benzo[b][1,7]phenanthrolin-8-one
CID 46914001
(4S)-3-amino-4-[(1R)-cyclohex-3-en-1-yl]-4,6,7,8-tetrahydroindeno[2,1-d][1,2]oxazol-5-one
CID 7379116
(12R)-12-pyridin-3-yl-8,9,10,12-tetrahydro-7H-benzo[b][4,7]phenanthrolin-11-one
CID 714131
(12R)-12-(2-iodophenyl)-8,9,10,12-tetrahydro-7H-benzo[b][4,7]phenanthrolin-11-one
CID 1265552
(12R)-12-pyridin-4-yl-8,9,10,12-tetrahydro-7H-benzo[b][4,7]phenanthrolin-11-one
CID 42558693
(4R)-1-(1,3-benzothiazol-2-yl)-4-[(1R)-cyclohex-3-en-1-yl]-3,7,7-trimethyl-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one
CID 135952053
12-(4-bromophenyl)-8,9,10,12-tetrahydro-7H-benzo[b][4,7]phenanthrolin-11-one
CID 16761488
(12R)-12-(4-propoxyphenyl)-8,9,10,12-tetrahydro-7H-benzo[b][4,7]phenanthrolin-11-one
CID 7123706
(6R)-6-(4-bromophenyl)-2,3-dimethyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 7084841

Frequently Asked Questions

What is the IUPAC name of (12R)-12-[(1S)-cyclohex-3-en-1-yl]-3-methyl-8,9,10,12-tetrahydro-7H-benzo[b][4,7]phenanthrolin-11-one?
The IUPAC name of (12R)-12-[(1S)-cyclohex-3-en-1-yl]-3-methyl-8,9,10,12-tetrahydro-7H-benzo[b][4,7]phenanthrolin-11-one (CID 729178) is (12R)-12-[(1S)-cyclohex-3-en-1-yl]-3-methyl-8,9,10,12-tetrahydro-7H-benzo[b][4,7]phenanthrolin-11-one.
What is the SMILES notation for (12R)-12-[(1S)-cyclohex-3-en-1-yl]-3-methyl-8,9,10,12-tetrahydro-7H-benzo[b][4,7]phenanthrolin-11-one?
The canonical SMILES for (12R)-12-[(1S)-cyclohex-3-en-1-yl]-3-methyl-8,9,10,12-tetrahydro-7H-benzo[b][4,7]phenanthrolin-11-one is Cc1ccc2c3c(ccc2n1)NC1=C(C(=O)CCC1)[C@@H]3[C@@H]1CC=CCC1.
What is the InChIKey of (12R)-12-[(1S)-cyclohex-3-en-1-yl]-3-methyl-8,9,10,12-tetrahydro-7H-benzo[b][4,7]phenanthrolin-11-one?
The InChIKey is SCKBSNSAYTXWKL-QVKFZJNVSA-N. The full InChI is InChI=1S/C23H24N2O/c1-14-10-11-16-17(24-14)12-13-19-22(16)21(15-6-3-2-4-7-15)23-18(25-19)8-5-9-20(23)26/h2-3,10-13,15,21,25H,4-9H2,1H3/t15-,21-/m1/s1.
What are the key properties of (12R)-12-[(1S)-cyclohex-3-en-1-yl]-3-methyl-8,9,10,12-tetrahydro-7H-benzo[b][4,7]phenanthrolin-11-one?
(12R)-12-[(1S)-cyclohex-3-en-1-yl]-3-methyl-8,9,10,12-tetrahydro-7H-benzo[b][4,7]phenanthrolin-11-one has a molecular weight of 344.46 g/mol, XLogP of 5.42, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (12R)-12-[(1S)-cyclohex-3-en-1-yl]-3-methyl-8,9,10,12-tetrahydro-7H-benzo[b][4,7]phenanthrolin-11-one is sourced from PubChem (CID 729178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).