1-[(3R)-1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-3-[(2S)-oxolan-2-yl]propan-1-one

C18H26N2O2 — CID 96569671

IUPAC1-[(3R)-1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-3-[(2S)-oxolan-2-yl]propan-1-one
SMILESC[C@@H]1CN(C)c2ccccc2CN1C(=O)CC[C@@H]1CCCO1
InChIInChI=1S/C18H26N2O2/c1-14-12-19(2)17-8-4-3-6-15(17)13-20(14)18(21)10-9-16-7-5-11-22-16/h3-4,6,8,14,16H,5,7,9-13H2,1-2H3/t14-,16+/m1/s1
InChIKeyDGJFRJWSPHICLU-ZBFHGGJFSA-N
MW302.42 g/mol
LogP2.81
Rot. Bonds3

About 1-[(3R)-1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-3-[(2S)-oxolan-2-yl]propan-1-one

1-[(3R)-1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-3-[(2S)-oxolan-2-yl]propan-1-one (PubChem CID 96569671) has the molecular formula C18H26N2O2 and a molecular weight of 302.42 g/mol. Its IUPAC name is 1-[(3R)-1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-3-[(2S)-oxolan-2-yl]propan-1-one.

Molecular Properties

Compound Name1-[(3R)-1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-3-[(2S)-oxolan-2-yl]propan-1-one
PubChem CID96569671
Molecular FormulaC18H26N2O2
Molecular Weight302.42 g/mol
Exact Mass302.20
IUPAC Name1-[(3R)-1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-3-[(2S)-oxolan-2-yl]propan-1-one
SMILESC[C@@H]1CN(C)c2ccccc2CN1C(=O)CC[C@@H]1CCCO1
InChIInChI=1S/C18H26N2O2/c1-14-12-19(2)17-8-4-3-6-15(17)13-20(14)18(21)10-9-16-7-5-11-22-16/h3-4,6,8,14,16H,5,7,9-13H2,1-2H3/t14-,16+/m1/s1
InChIKeyDGJFRJWSPHICLU-ZBFHGGJFSA-N
XLogP2.81
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-3-[(2S)-oxolan-2-yl]propan-1-one?
The IUPAC name of 1-[(3R)-1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-3-[(2S)-oxolan-2-yl]propan-1-one (CID 96569671) is 1-[(3R)-1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-3-[(2S)-oxolan-2-yl]propan-1-one.
What is the SMILES notation for 1-[(3R)-1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-3-[(2S)-oxolan-2-yl]propan-1-one?
The canonical SMILES for 1-[(3R)-1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-3-[(2S)-oxolan-2-yl]propan-1-one is C[C@@H]1CN(C)c2ccccc2CN1C(=O)CC[C@@H]1CCCO1.
What is the InChIKey of 1-[(3R)-1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-3-[(2S)-oxolan-2-yl]propan-1-one?
The InChIKey is DGJFRJWSPHICLU-ZBFHGGJFSA-N. The full InChI is InChI=1S/C18H26N2O2/c1-14-12-19(2)17-8-4-3-6-15(17)13-20(14)18(21)10-9-16-7-5-11-22-16/h3-4,6,8,14,16H,5,7,9-13H2,1-2H3/t14-,16+/m1/s1.
What are the key properties of 1-[(3R)-1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-3-[(2S)-oxolan-2-yl]propan-1-one?
1-[(3R)-1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-3-[(2S)-oxolan-2-yl]propan-1-one has a molecular weight of 302.42 g/mol, XLogP of 2.81, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-3-[(2S)-oxolan-2-yl]propan-1-one is sourced from PubChem (CID 96569671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).