(3R,5S)-1-benzyl-3,5-dimethyl-4-(oxan-4-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine

C24H32N2O — CID 134153676

IUPAC(3R,5S)-1-benzyl-3,5-dimethyl-4-(oxan-4-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine
SMILESC[C@@H]1CN(Cc2ccccc2)c2ccccc2[C@H](C)N1CC1CCOCC1
InChIInChI=1S/C24H32N2O/c1-19-16-25(17-21-8-4-3-5-9-21)24-11-7-6-10-23(24)20(2)26(19)18-22-12-14-27-15-13-22/h3-11,19-20,22H,12-18H2,1-2H3/t19-,20+/m1/s1
InChIKeyVXRAVRUBPZHCPR-UXHICEINSA-N
MW364.53 g/mol
LogP4.88
Rot. Bonds4

About (3R,5S)-1-benzyl-3,5-dimethyl-4-(oxan-4-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine

(3R,5S)-1-benzyl-3,5-dimethyl-4-(oxan-4-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine (PubChem CID 134153676) has the molecular formula C24H32N2O and a molecular weight of 364.53 g/mol. Its IUPAC name is (3R,5S)-1-benzyl-3,5-dimethyl-4-(oxan-4-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine.

Molecular Properties

Compound Name(3R,5S)-1-benzyl-3,5-dimethyl-4-(oxan-4-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine
PubChem CID134153676
Molecular FormulaC24H32N2O
Molecular Weight364.53 g/mol
Exact Mass364.25
IUPAC Name(3R,5S)-1-benzyl-3,5-dimethyl-4-(oxan-4-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine
SMILESC[C@@H]1CN(Cc2ccccc2)c2ccccc2[C@H](C)N1CC1CCOCC1
InChIInChI=1S/C24H32N2O/c1-19-16-25(17-21-8-4-3-5-9-21)24-11-7-6-10-23(24)20(2)26(19)18-22-12-14-27-15-13-22/h3-11,19-20,22H,12-18H2,1-2H3/t19-,20+/m1/s1
InChIKeyVXRAVRUBPZHCPR-UXHICEINSA-N
XLogP4.88
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.53
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R,5S)-1-benzyl-3,5-dimethyl-4-(oxan-4-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine?
The IUPAC name of (3R,5S)-1-benzyl-3,5-dimethyl-4-(oxan-4-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine (CID 134153676) is (3R,5S)-1-benzyl-3,5-dimethyl-4-(oxan-4-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine.
What is the SMILES notation for (3R,5S)-1-benzyl-3,5-dimethyl-4-(oxan-4-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine?
The canonical SMILES for (3R,5S)-1-benzyl-3,5-dimethyl-4-(oxan-4-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine is C[C@@H]1CN(Cc2ccccc2)c2ccccc2[C@H](C)N1CC1CCOCC1.
What is the InChIKey of (3R,5S)-1-benzyl-3,5-dimethyl-4-(oxan-4-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine?
The InChIKey is VXRAVRUBPZHCPR-UXHICEINSA-N. The full InChI is InChI=1S/C24H32N2O/c1-19-16-25(17-21-8-4-3-5-9-21)24-11-7-6-10-23(24)20(2)26(19)18-22-12-14-27-15-13-22/h3-11,19-20,22H,12-18H2,1-2H3/t19-,20+/m1/s1.
What are the key properties of (3R,5S)-1-benzyl-3,5-dimethyl-4-(oxan-4-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine?
(3R,5S)-1-benzyl-3,5-dimethyl-4-(oxan-4-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine has a molecular weight of 364.53 g/mol, XLogP of 4.88, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-1-benzyl-3,5-dimethyl-4-(oxan-4-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine is sourced from PubChem (CID 134153676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).