9-methoxy-6-methyl-3-propan-2-yl-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one

C14H20N2O2 — CID 83217600

IUPAC9-methoxy-6-methyl-3-propan-2-yl-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one
SMILESCOc1ccc(C)c2c1NCC(C(C)C)NC2=O
InChIInChI=1S/C14H20N2O2/c1-8(2)10-7-15-13-11(18-4)6-5-9(3)12(13)14(17)16-10/h5-6,8,10,15H,7H2,1-4H3,(H,16,17)
InChIKeyYCIMLKQTPPQGAW-UHFFFAOYSA-N
MW248.33 g/mol
LogP2.18
Rot. Bonds2

About 9-methoxy-6-methyl-3-propan-2-yl-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one

9-methoxy-6-methyl-3-propan-2-yl-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one (PubChem CID 83217600) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is 9-methoxy-6-methyl-3-propan-2-yl-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one.

Molecular Properties

Compound Name9-methoxy-6-methyl-3-propan-2-yl-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one
PubChem CID83217600
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Name9-methoxy-6-methyl-3-propan-2-yl-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one
SMILESCOc1ccc(C)c2c1NCC(C(C)C)NC2=O
InChIInChI=1S/C14H20N2O2/c1-8(2)10-7-15-13-11(18-4)6-5-9(3)12(13)14(17)16-10/h5-6,8,10,15H,7H2,1-4H3,(H,16,17)
InChIKeyYCIMLKQTPPQGAW-UHFFFAOYSA-N
XLogP2.18
TPSA50.36 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 ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 9-methoxy-6-methyl-3-propan-2-yl-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one?
The IUPAC name of 9-methoxy-6-methyl-3-propan-2-yl-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one (CID 83217600) is 9-methoxy-6-methyl-3-propan-2-yl-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one.
What is the SMILES notation for 9-methoxy-6-methyl-3-propan-2-yl-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one?
The canonical SMILES for 9-methoxy-6-methyl-3-propan-2-yl-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one is COc1ccc(C)c2c1NCC(C(C)C)NC2=O.
What is the InChIKey of 9-methoxy-6-methyl-3-propan-2-yl-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one?
The InChIKey is YCIMLKQTPPQGAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2/c1-8(2)10-7-15-13-11(18-4)6-5-9(3)12(13)14(17)16-10/h5-6,8,10,15H,7H2,1-4H3,(H,16,17).
What are the key properties of 9-methoxy-6-methyl-3-propan-2-yl-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one?
9-methoxy-6-methyl-3-propan-2-yl-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one has a molecular weight of 248.33 g/mol, XLogP of 2.18, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methoxy-6-methyl-3-propan-2-yl-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one is sourced from PubChem (CID 83217600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).