(3S)-2,3-dimethyl-4-(3-methyldibenzofuran-2-yl)-3,5-dihydro-1H-2,4-benzodiazepine

C24H24N2O — CID 137454756

IUPAC(3S)-2,3-dimethyl-4-(3-methyldibenzofuran-2-yl)-3,5-dihydro-1H-2,4-benzodiazepine
SMILESCc1cc2oc3ccccc3c2cc1N1Cc2ccccc2CN(C)[C@@H]1C
InChIInChI=1S/C24H24N2O/c1-16-12-24-21(20-10-6-7-11-23(20)27-24)13-22(16)26-15-19-9-5-4-8-18(19)14-25(3)17(26)2/h4-13,17H,14-15H2,1-3H3/t17-/m0/s1
InChIKeyZBMMTHMHFXIRRA-KRWDZBQOSA-N
MW356.47 g/mol
LogP5.69
Rot. Bonds1

About (3S)-2,3-dimethyl-4-(3-methyldibenzofuran-2-yl)-3,5-dihydro-1H-2,4-benzodiazepine

(3S)-2,3-dimethyl-4-(3-methyldibenzofuran-2-yl)-3,5-dihydro-1H-2,4-benzodiazepine (PubChem CID 137454756) has the molecular formula C24H24N2O and a molecular weight of 356.47 g/mol. Its IUPAC name is (3S)-2,3-dimethyl-4-(3-methyldibenzofuran-2-yl)-3,5-dihydro-1H-2,4-benzodiazepine.

Molecular Properties

Compound Name(3S)-2,3-dimethyl-4-(3-methyldibenzofuran-2-yl)-3,5-dihydro-1H-2,4-benzodiazepine
PubChem CID137454756
Molecular FormulaC24H24N2O
Molecular Weight356.47 g/mol
Exact Mass356.19
IUPAC Name(3S)-2,3-dimethyl-4-(3-methyldibenzofuran-2-yl)-3,5-dihydro-1H-2,4-benzodiazepine
SMILESCc1cc2oc3ccccc3c2cc1N1Cc2ccccc2CN(C)[C@@H]1C
InChIInChI=1S/C24H24N2O/c1-16-12-24-21(20-10-6-7-11-23(20)27-24)13-22(16)26-15-19-9-5-4-8-18(19)14-25(3)17(26)2/h4-13,17H,14-15H2,1-3H3/t17-/m0/s1
InChIKeyZBMMTHMHFXIRRA-KRWDZBQOSA-N
XLogP5.69
TPSA19.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.47
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3S)-2,3-dimethyl-4-(3-methyldibenzofuran-2-yl)-3,5-dihydro-1H-2,4-benzodiazepine with MolForge

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Related Compounds

(10S)-10-methyl-11-(3-methyldibenzofuran-2-yl)-9,11-diazatricyclo[7.2.2.02,7]trideca-2,4,6-triene
CID 137454524
3,4-dimethyl-2-(3-methyldibenzofuran-2-yl)-2-azabicyclo[2.2.2]octane
CID 162296056
(3S)-1,3,4,5-tetramethyl-2-(3-methyldibenzofuran-2-yl)-2-azabicyclo[2.2.2]octane
CID 137454517
(2S)-1-ethyl-2-methyl-3-(2-methyldibenzofuran-3-yl)-2H-imidazole
CID 170175055
10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4,6,8,11,14,16,18-nonaene;ethane
CID 154692122
6-methyl-7-(3-methyldibenzofuran-2-yl)-1,3,5-triazatricyclo[3.3.1.13,7]decane
CID 162296779
1,2-dimethyl-4-(3-methyldibenzofuran-2-yl)-2-azabicyclo[2.2.2]octane
CID 165097703
(4S)-2-(2,6-dimethylphenyl)-4-methyl-3-(3-methyldibenzofuran-2-yl)-5-phenyl-1,3-thiazolidine
CID 162706540
CID 164706114
CID 164706114
(5S)-2-tert-butyl-5-methyl-1-(3-methyldibenzofuran-2-yl)-3-phenyl-4-propan-2-ylimidazolidine
CID 162706168
7,8,9,10-tetrahydronaphtho[2,3-b][1]benzofuran
CID 169029788
2,2,9-trimethyl-5-(3-methyldibenzofuran-2-yl)-1-azatricyclo[3.3.1.13,7]decane
CID 162295435

Frequently Asked Questions

What is the IUPAC name of (3S)-2,3-dimethyl-4-(3-methyldibenzofuran-2-yl)-3,5-dihydro-1H-2,4-benzodiazepine?
The IUPAC name of (3S)-2,3-dimethyl-4-(3-methyldibenzofuran-2-yl)-3,5-dihydro-1H-2,4-benzodiazepine (CID 137454756) is (3S)-2,3-dimethyl-4-(3-methyldibenzofuran-2-yl)-3,5-dihydro-1H-2,4-benzodiazepine.
What is the SMILES notation for (3S)-2,3-dimethyl-4-(3-methyldibenzofuran-2-yl)-3,5-dihydro-1H-2,4-benzodiazepine?
The canonical SMILES for (3S)-2,3-dimethyl-4-(3-methyldibenzofuran-2-yl)-3,5-dihydro-1H-2,4-benzodiazepine is Cc1cc2oc3ccccc3c2cc1N1Cc2ccccc2CN(C)[C@@H]1C.
What is the InChIKey of (3S)-2,3-dimethyl-4-(3-methyldibenzofuran-2-yl)-3,5-dihydro-1H-2,4-benzodiazepine?
The InChIKey is ZBMMTHMHFXIRRA-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H24N2O/c1-16-12-24-21(20-10-6-7-11-23(20)27-24)13-22(16)26-15-19-9-5-4-8-18(19)14-25(3)17(26)2/h4-13,17H,14-15H2,1-3H3/t17-/m0/s1.
What are the key properties of (3S)-2,3-dimethyl-4-(3-methyldibenzofuran-2-yl)-3,5-dihydro-1H-2,4-benzodiazepine?
(3S)-2,3-dimethyl-4-(3-methyldibenzofuran-2-yl)-3,5-dihydro-1H-2,4-benzodiazepine has a molecular weight of 356.47 g/mol, XLogP of 5.69, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2,3-dimethyl-4-(3-methyldibenzofuran-2-yl)-3,5-dihydro-1H-2,4-benzodiazepine is sourced from PubChem (CID 137454756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).