7-methyl-3-(2-methylpropyl)-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one

C14H20N2O — CID 83217342

IUPAC7-methyl-3-(2-methylpropyl)-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one
SMILESCc1ccc2c(c1)C(=O)NC(CC(C)C)CN2
InChIInChI=1S/C14H20N2O/c1-9(2)6-11-8-15-13-5-4-10(3)7-12(13)14(17)16-11/h4-5,7,9,11,15H,6,8H2,1-3H3,(H,16,17)
InChIKeyDINZXWLBHNJYSI-UHFFFAOYSA-N
MW232.33 g/mol
LogP2.57
Rot. Bonds2

About 7-methyl-3-(2-methylpropyl)-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one

7-methyl-3-(2-methylpropyl)-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one (PubChem CID 83217342) has the molecular formula C14H20N2O and a molecular weight of 232.33 g/mol. Its IUPAC name is 7-methyl-3-(2-methylpropyl)-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one.

Molecular Properties

Compound Name7-methyl-3-(2-methylpropyl)-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one
PubChem CID83217342
Molecular FormulaC14H20N2O
Molecular Weight232.33 g/mol
Exact Mass232.16
IUPAC Name7-methyl-3-(2-methylpropyl)-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one
SMILESCc1ccc2c(c1)C(=O)NC(CC(C)C)CN2
InChIInChI=1S/C14H20N2O/c1-9(2)6-11-8-15-13-5-4-10(3)7-12(13)14(17)16-11/h4-5,7,9,11,15H,6,8H2,1-3H3,(H,16,17)
InChIKeyDINZXWLBHNJYSI-UHFFFAOYSA-N
XLogP2.57
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.33
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-3-(2-methylpropyl)-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one?
The IUPAC name of 7-methyl-3-(2-methylpropyl)-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one (CID 83217342) is 7-methyl-3-(2-methylpropyl)-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one.
What is the SMILES notation for 7-methyl-3-(2-methylpropyl)-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one?
The canonical SMILES for 7-methyl-3-(2-methylpropyl)-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one is Cc1ccc2c(c1)C(=O)NC(CC(C)C)CN2.
What is the InChIKey of 7-methyl-3-(2-methylpropyl)-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one?
The InChIKey is DINZXWLBHNJYSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O/c1-9(2)6-11-8-15-13-5-4-10(3)7-12(13)14(17)16-11/h4-5,7,9,11,15H,6,8H2,1-3H3,(H,16,17).
What are the key properties of 7-methyl-3-(2-methylpropyl)-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one?
7-methyl-3-(2-methylpropyl)-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one has a molecular weight of 232.33 g/mol, XLogP of 2.57, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-3-(2-methylpropyl)-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one is sourced from PubChem (CID 83217342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).