(2R)-1-[(4R)-1,4-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol

C18H30N2O2 — CID 100903178

IUPAC(2R)-1-[(4R)-1,4-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
SMILESC[C@@H]1CCN(C)c2ccccc2N1C[C@@H](O)COC(C)(C)C
InChIInChI=1S/C18H30N2O2/c1-14-10-11-19(5)16-8-6-7-9-17(16)20(14)12-15(21)13-22-18(2,3)4/h6-9,14-15,21H,10-13H2,1-5H3/t14-,15-/m1/s1
InChIKeyRKMCGPQABWESDD-HUUCEWRRSA-N
MW306.45 g/mol
LogP2.90
Rot. Bonds4

About (2R)-1-[(4R)-1,4-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol

(2R)-1-[(4R)-1,4-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol (PubChem CID 100903178) has the molecular formula C18H30N2O2 and a molecular weight of 306.45 g/mol. Its IUPAC name is (2R)-1-[(4R)-1,4-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol.

Molecular Properties

Compound Name(2R)-1-[(4R)-1,4-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
PubChem CID100903178
Molecular FormulaC18H30N2O2
Molecular Weight306.45 g/mol
Exact Mass306.23
IUPAC Name(2R)-1-[(4R)-1,4-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
SMILESC[C@@H]1CCN(C)c2ccccc2N1C[C@@H](O)COC(C)(C)C
InChIInChI=1S/C18H30N2O2/c1-14-10-11-19(5)16-8-6-7-9-17(16)20(14)12-15(21)13-22-18(2,3)4/h6-9,14-15,21H,10-13H2,1-5H3/t14-,15-/m1/s1
InChIKeyRKMCGPQABWESDD-HUUCEWRRSA-N
XLogP2.90
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.45
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(4R)-1,4-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol?
The IUPAC name of (2R)-1-[(4R)-1,4-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol (CID 100903178) is (2R)-1-[(4R)-1,4-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol.
What is the SMILES notation for (2R)-1-[(4R)-1,4-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol?
The canonical SMILES for (2R)-1-[(4R)-1,4-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol is C[C@@H]1CCN(C)c2ccccc2N1C[C@@H](O)COC(C)(C)C.
What is the InChIKey of (2R)-1-[(4R)-1,4-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol?
The InChIKey is RKMCGPQABWESDD-HUUCEWRRSA-N. The full InChI is InChI=1S/C18H30N2O2/c1-14-10-11-19(5)16-8-6-7-9-17(16)20(14)12-15(21)13-22-18(2,3)4/h6-9,14-15,21H,10-13H2,1-5H3/t14-,15-/m1/s1.
What are the key properties of (2R)-1-[(4R)-1,4-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol?
(2R)-1-[(4R)-1,4-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol has a molecular weight of 306.45 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(4R)-1,4-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol is sourced from PubChem (CID 100903178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).