(2S,5R)-5-(hydroxymethyl)-1-methyl-2-propan-2-yl-4,5-dihydro-2H-1,4-benzodiazepin-3-one

C14H20N2O2 — CID 12067111

IUPAC(2S,5R)-5-(hydroxymethyl)-1-methyl-2-propan-2-yl-4,5-dihydro-2H-1,4-benzodiazepin-3-one
SMILESCC(C)[C@H]1C(=O)N[C@@H](CO)c2ccccc2N1C
InChIInChI=1S/C14H20N2O2/c1-9(2)13-14(18)15-11(8-17)10-6-4-5-7-12(10)16(13)3/h4-7,9,11,13,17H,8H2,1-3H3,(H,15,18)/t11-,13-/m0/s1
InChIKeyTWLUZCTXGCXNJP-AAEUAGOBSA-N
MW248.33 g/mol
LogP1.31
Rot. Bonds2

About (2S,5R)-5-(hydroxymethyl)-1-methyl-2-propan-2-yl-4,5-dihydro-2H-1,4-benzodiazepin-3-one

(2S,5R)-5-(hydroxymethyl)-1-methyl-2-propan-2-yl-4,5-dihydro-2H-1,4-benzodiazepin-3-one (PubChem CID 12067111) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is (2S,5R)-5-(hydroxymethyl)-1-methyl-2-propan-2-yl-4,5-dihydro-2H-1,4-benzodiazepin-3-one.

Molecular Properties

Compound Name(2S,5R)-5-(hydroxymethyl)-1-methyl-2-propan-2-yl-4,5-dihydro-2H-1,4-benzodiazepin-3-one
PubChem CID12067111
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Name(2S,5R)-5-(hydroxymethyl)-1-methyl-2-propan-2-yl-4,5-dihydro-2H-1,4-benzodiazepin-3-one
SMILESCC(C)[C@H]1C(=O)N[C@@H](CO)c2ccccc2N1C
InChIInChI=1S/C14H20N2O2/c1-9(2)13-14(18)15-11(8-17)10-6-4-5-7-12(10)16(13)3/h4-7,9,11,13,17H,8H2,1-3H3,(H,15,18)/t11-,13-/m0/s1
InChIKeyTWLUZCTXGCXNJP-AAEUAGOBSA-N
XLogP1.31
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-(hydroxymethyl)-1-methyl-2-propan-2-yl-4,5-dihydro-2H-1,4-benzodiazepin-3-one?
The IUPAC name of (2S,5R)-5-(hydroxymethyl)-1-methyl-2-propan-2-yl-4,5-dihydro-2H-1,4-benzodiazepin-3-one (CID 12067111) is (2S,5R)-5-(hydroxymethyl)-1-methyl-2-propan-2-yl-4,5-dihydro-2H-1,4-benzodiazepin-3-one.
What is the SMILES notation for (2S,5R)-5-(hydroxymethyl)-1-methyl-2-propan-2-yl-4,5-dihydro-2H-1,4-benzodiazepin-3-one?
The canonical SMILES for (2S,5R)-5-(hydroxymethyl)-1-methyl-2-propan-2-yl-4,5-dihydro-2H-1,4-benzodiazepin-3-one is CC(C)[C@H]1C(=O)N[C@@H](CO)c2ccccc2N1C.
What is the InChIKey of (2S,5R)-5-(hydroxymethyl)-1-methyl-2-propan-2-yl-4,5-dihydro-2H-1,4-benzodiazepin-3-one?
The InChIKey is TWLUZCTXGCXNJP-AAEUAGOBSA-N. The full InChI is InChI=1S/C14H20N2O2/c1-9(2)13-14(18)15-11(8-17)10-6-4-5-7-12(10)16(13)3/h4-7,9,11,13,17H,8H2,1-3H3,(H,15,18)/t11-,13-/m0/s1.
What are the key properties of (2S,5R)-5-(hydroxymethyl)-1-methyl-2-propan-2-yl-4,5-dihydro-2H-1,4-benzodiazepin-3-one?
(2S,5R)-5-(hydroxymethyl)-1-methyl-2-propan-2-yl-4,5-dihydro-2H-1,4-benzodiazepin-3-one has a molecular weight of 248.33 g/mol, XLogP of 1.31, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-5-(hydroxymethyl)-1-methyl-2-propan-2-yl-4,5-dihydro-2H-1,4-benzodiazepin-3-one is sourced from PubChem (CID 12067111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).