7,9-dimethoxy-3-propan-2-yl-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one

C14H20N2O3 — CID 83218198

IUPAC7,9-dimethoxy-3-propan-2-yl-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one
SMILESCOc1cc(OC)c2c(c1)C(=O)NC(C(C)C)CN2
InChIInChI=1S/C14H20N2O3/c1-8(2)11-7-15-13-10(14(17)16-11)5-9(18-3)6-12(13)19-4/h5-6,8,11,15H,7H2,1-4H3,(H,16,17)
InChIKeySDNKRYKVMZRLGR-UHFFFAOYSA-N
MW264.32 g/mol
LogP1.88
Rot. Bonds3

About 7,9-dimethoxy-3-propan-2-yl-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one

7,9-dimethoxy-3-propan-2-yl-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one (PubChem CID 83218198) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is 7,9-dimethoxy-3-propan-2-yl-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one.

Molecular Properties

Compound Name7,9-dimethoxy-3-propan-2-yl-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one
PubChem CID83218198
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC Name7,9-dimethoxy-3-propan-2-yl-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one
SMILESCOc1cc(OC)c2c(c1)C(=O)NC(C(C)C)CN2
InChIInChI=1S/C14H20N2O3/c1-8(2)11-7-15-13-10(14(17)16-11)5-9(18-3)6-12(13)19-4/h5-6,8,11,15H,7H2,1-4H3,(H,16,17)
InChIKeySDNKRYKVMZRLGR-UHFFFAOYSA-N
XLogP1.88
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7,9-dimethoxy-3-propan-2-yl-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one?
The IUPAC name of 7,9-dimethoxy-3-propan-2-yl-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one (CID 83218198) is 7,9-dimethoxy-3-propan-2-yl-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one.
What is the SMILES notation for 7,9-dimethoxy-3-propan-2-yl-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one?
The canonical SMILES for 7,9-dimethoxy-3-propan-2-yl-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one is COc1cc(OC)c2c(c1)C(=O)NC(C(C)C)CN2.
What is the InChIKey of 7,9-dimethoxy-3-propan-2-yl-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one?
The InChIKey is SDNKRYKVMZRLGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3/c1-8(2)11-7-15-13-10(14(17)16-11)5-9(18-3)6-12(13)19-4/h5-6,8,11,15H,7H2,1-4H3,(H,16,17).
What are the key properties of 7,9-dimethoxy-3-propan-2-yl-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one?
7,9-dimethoxy-3-propan-2-yl-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one has a molecular weight of 264.32 g/mol, XLogP of 1.88, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7,9-dimethoxy-3-propan-2-yl-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one is sourced from PubChem (CID 83218198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).