3-[(2S)-butan-2-yl]-1,3,4,5-tetrahydro-1,4-benzodiazepin-2-one

C13H18N2O — CID 175488759

IUPAC3-[(2S)-butan-2-yl]-1,3,4,5-tetrahydro-1,4-benzodiazepin-2-one
SMILESCC[C@H](C)C1NCc2ccccc2NC1=O
InChIInChI=1S/C13H18N2O/c1-3-9(2)12-13(16)15-11-7-5-4-6-10(11)8-14-12/h4-7,9,12,14H,3,8H2,1-2H3,(H,15,16)/t9-,12?/m0/s1
InChIKeyBEBJKZAFXLTRHP-QHGLUPRGSA-N
MW218.30 g/mol
LogP2.14
Rot. Bonds2

About 3-[(2S)-butan-2-yl]-1,3,4,5-tetrahydro-1,4-benzodiazepin-2-one

3-[(2S)-butan-2-yl]-1,3,4,5-tetrahydro-1,4-benzodiazepin-2-one (PubChem CID 175488759) has the molecular formula C13H18N2O and a molecular weight of 218.30 g/mol. Its IUPAC name is 3-[(2S)-butan-2-yl]-1,3,4,5-tetrahydro-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name3-[(2S)-butan-2-yl]-1,3,4,5-tetrahydro-1,4-benzodiazepin-2-one
PubChem CID175488759
Molecular FormulaC13H18N2O
Molecular Weight218.30 g/mol
Exact Mass218.14
IUPAC Name3-[(2S)-butan-2-yl]-1,3,4,5-tetrahydro-1,4-benzodiazepin-2-one
SMILESCC[C@H](C)C1NCc2ccccc2NC1=O
InChIInChI=1S/C13H18N2O/c1-3-9(2)12-13(16)15-11-7-5-4-6-10(11)8-14-12/h4-7,9,12,14H,3,8H2,1-2H3,(H,15,16)/t9-,12?/m0/s1
InChIKeyBEBJKZAFXLTRHP-QHGLUPRGSA-N
XLogP2.14
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-butan-2-yl]-1,3,4,5-tetrahydro-1,4-benzodiazepin-2-one?
The IUPAC name of 3-[(2S)-butan-2-yl]-1,3,4,5-tetrahydro-1,4-benzodiazepin-2-one (CID 175488759) is 3-[(2S)-butan-2-yl]-1,3,4,5-tetrahydro-1,4-benzodiazepin-2-one.
What is the SMILES notation for 3-[(2S)-butan-2-yl]-1,3,4,5-tetrahydro-1,4-benzodiazepin-2-one?
The canonical SMILES for 3-[(2S)-butan-2-yl]-1,3,4,5-tetrahydro-1,4-benzodiazepin-2-one is CC[C@H](C)C1NCc2ccccc2NC1=O.
What is the InChIKey of 3-[(2S)-butan-2-yl]-1,3,4,5-tetrahydro-1,4-benzodiazepin-2-one?
The InChIKey is BEBJKZAFXLTRHP-QHGLUPRGSA-N. The full InChI is InChI=1S/C13H18N2O/c1-3-9(2)12-13(16)15-11-7-5-4-6-10(11)8-14-12/h4-7,9,12,14H,3,8H2,1-2H3,(H,15,16)/t9-,12?/m0/s1.
What are the key properties of 3-[(2S)-butan-2-yl]-1,3,4,5-tetrahydro-1,4-benzodiazepin-2-one?
3-[(2S)-butan-2-yl]-1,3,4,5-tetrahydro-1,4-benzodiazepin-2-one has a molecular weight of 218.30 g/mol, XLogP of 2.14, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-butan-2-yl]-1,3,4,5-tetrahydro-1,4-benzodiazepin-2-one is sourced from PubChem (CID 175488759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).