1-[(3R,5S)-1-benzyl-3,5-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2-morpholin-4-ylethanone

C24H31N3O2 — CID 134156994

IUPAC1-[(3R,5S)-1-benzyl-3,5-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2-morpholin-4-ylethanone
SMILESC[C@@H]1CN(Cc2ccccc2)c2ccccc2[C@H](C)N1C(=O)CN1CCOCC1
InChIInChI=1S/C24H31N3O2/c1-19-16-26(17-21-8-4-3-5-9-21)23-11-7-6-10-22(23)20(2)27(19)24(28)18-25-12-14-29-15-13-25/h3-11,19-20H,12-18H2,1-2H3/t19-,20+/m1/s1
InChIKeyFBDJXMGCCIXNOE-UXHICEINSA-N
MW393.53 g/mol
LogP3.32
Rot. Bonds4

About 1-[(3R,5S)-1-benzyl-3,5-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2-morpholin-4-ylethanone

1-[(3R,5S)-1-benzyl-3,5-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2-morpholin-4-ylethanone (PubChem CID 134156994) has the molecular formula C24H31N3O2 and a molecular weight of 393.53 g/mol. Its IUPAC name is 1-[(3R,5S)-1-benzyl-3,5-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2-morpholin-4-ylethanone.

Molecular Properties

Compound Name1-[(3R,5S)-1-benzyl-3,5-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2-morpholin-4-ylethanone
PubChem CID134156994
Molecular FormulaC24H31N3O2
Molecular Weight393.53 g/mol
Exact Mass393.24
IUPAC Name1-[(3R,5S)-1-benzyl-3,5-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2-morpholin-4-ylethanone
SMILESC[C@@H]1CN(Cc2ccccc2)c2ccccc2[C@H](C)N1C(=O)CN1CCOCC1
InChIInChI=1S/C24H31N3O2/c1-19-16-26(17-21-8-4-3-5-9-21)23-11-7-6-10-22(23)20(2)27(19)24(28)18-25-12-14-29-15-13-25/h3-11,19-20H,12-18H2,1-2H3/t19-,20+/m1/s1
InChIKeyFBDJXMGCCIXNOE-UXHICEINSA-N
XLogP3.32
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.53
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,5S)-1-benzyl-3,5-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2-morpholin-4-ylethanone?
The IUPAC name of 1-[(3R,5S)-1-benzyl-3,5-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2-morpholin-4-ylethanone (CID 134156994) is 1-[(3R,5S)-1-benzyl-3,5-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2-morpholin-4-ylethanone.
What is the SMILES notation for 1-[(3R,5S)-1-benzyl-3,5-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2-morpholin-4-ylethanone?
The canonical SMILES for 1-[(3R,5S)-1-benzyl-3,5-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2-morpholin-4-ylethanone is C[C@@H]1CN(Cc2ccccc2)c2ccccc2[C@H](C)N1C(=O)CN1CCOCC1.
What is the InChIKey of 1-[(3R,5S)-1-benzyl-3,5-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2-morpholin-4-ylethanone?
The InChIKey is FBDJXMGCCIXNOE-UXHICEINSA-N. The full InChI is InChI=1S/C24H31N3O2/c1-19-16-26(17-21-8-4-3-5-9-21)23-11-7-6-10-22(23)20(2)27(19)24(28)18-25-12-14-29-15-13-25/h3-11,19-20H,12-18H2,1-2H3/t19-,20+/m1/s1.
What are the key properties of 1-[(3R,5S)-1-benzyl-3,5-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2-morpholin-4-ylethanone?
1-[(3R,5S)-1-benzyl-3,5-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2-morpholin-4-ylethanone has a molecular weight of 393.53 g/mol, XLogP of 3.32, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,5S)-1-benzyl-3,5-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2-morpholin-4-ylethanone is sourced from PubChem (CID 134156994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).