(2R,3S)-4-benzyl-1-(4-methoxyphenyl)-3-methyl-2-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine

C30H31N3O — CID 46904871

IUPAC(2R,3S)-4-benzyl-1-(4-methoxyphenyl)-3-methyl-2-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine
SMILESCOc1ccc(N2c3ccccc3CN(Cc3ccccc3)[C@@H](C)[C@H]2Cc2cccnc2)cc1
InChIInChI=1S/C30H31N3O/c1-23-30(19-25-11-8-18-31-20-25)33(27-14-16-28(34-2)17-15-27)29-13-7-6-12-26(29)22-32(23)21-24-9-4-3-5-10-24/h3-18,20,23,30H,19,21-22H2,1-2H3/t23-,30+/m0/s1
InChIKeyANHLRXSRCGGNSH-YUDQIZAISA-N
MW449.60 g/mol
LogP6.24
Rot. Bonds6

About (2R,3S)-4-benzyl-1-(4-methoxyphenyl)-3-methyl-2-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine

(2R,3S)-4-benzyl-1-(4-methoxyphenyl)-3-methyl-2-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine (PubChem CID 46904871) has the molecular formula C30H31N3O and a molecular weight of 449.60 g/mol. Its IUPAC name is (2R,3S)-4-benzyl-1-(4-methoxyphenyl)-3-methyl-2-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine.

Molecular Properties

Compound Name(2R,3S)-4-benzyl-1-(4-methoxyphenyl)-3-methyl-2-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine
PubChem CID46904871
Molecular FormulaC30H31N3O
Molecular Weight449.60 g/mol
Exact Mass449.25
IUPAC Name(2R,3S)-4-benzyl-1-(4-methoxyphenyl)-3-methyl-2-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine
SMILESCOc1ccc(N2c3ccccc3CN(Cc3ccccc3)[C@@H](C)[C@H]2Cc2cccnc2)cc1
InChIInChI=1S/C30H31N3O/c1-23-30(19-25-11-8-18-31-20-25)33(27-14-16-28(34-2)17-15-27)29-13-7-6-12-26(29)22-32(23)21-24-9-4-3-5-10-24/h3-18,20,23,30H,19,21-22H2,1-2H3/t23-,30+/m0/s1
InChIKeyANHLRXSRCGGNSH-YUDQIZAISA-N
XLogP6.24
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.60
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-4-benzyl-1-(4-methoxyphenyl)-3-methyl-2-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine?
The IUPAC name of (2R,3S)-4-benzyl-1-(4-methoxyphenyl)-3-methyl-2-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine (CID 46904871) is (2R,3S)-4-benzyl-1-(4-methoxyphenyl)-3-methyl-2-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine.
What is the SMILES notation for (2R,3S)-4-benzyl-1-(4-methoxyphenyl)-3-methyl-2-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine?
The canonical SMILES for (2R,3S)-4-benzyl-1-(4-methoxyphenyl)-3-methyl-2-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine is COc1ccc(N2c3ccccc3CN(Cc3ccccc3)[C@@H](C)[C@H]2Cc2cccnc2)cc1.
What is the InChIKey of (2R,3S)-4-benzyl-1-(4-methoxyphenyl)-3-methyl-2-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine?
The InChIKey is ANHLRXSRCGGNSH-YUDQIZAISA-N. The full InChI is InChI=1S/C30H31N3O/c1-23-30(19-25-11-8-18-31-20-25)33(27-14-16-28(34-2)17-15-27)29-13-7-6-12-26(29)22-32(23)21-24-9-4-3-5-10-24/h3-18,20,23,30H,19,21-22H2,1-2H3/t23-,30+/m0/s1.
What are the key properties of (2R,3S)-4-benzyl-1-(4-methoxyphenyl)-3-methyl-2-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine?
(2R,3S)-4-benzyl-1-(4-methoxyphenyl)-3-methyl-2-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine has a molecular weight of 449.60 g/mol, XLogP of 6.24, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-4-benzyl-1-(4-methoxyphenyl)-3-methyl-2-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine is sourced from PubChem (CID 46904871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).