(5-cycloheptyl-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl) acetate

C18H22N2O3 — CID 135829360

IUPAC(5-cycloheptyl-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl) acetate
SMILESCC(=O)OC1N=C(C2CCCCCC2)c2ccccc2NC1=O
InChIInChI=1S/C18H22N2O3/c1-12(21)23-18-17(22)19-15-11-7-6-10-14(15)16(20-18)13-8-4-2-3-5-9-13/h6-7,10-11,13,18H,2-5,8-9H2,1H3,(H,19,22)
InChIKeyKWDDLARLPQPGDY-UHFFFAOYSA-N
MW314.38 g/mol
LogP3.29
Rot. Bonds2

About (5-cycloheptyl-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl) acetate

(5-cycloheptyl-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl) acetate (PubChem CID 135829360) has the molecular formula C18H22N2O3 and a molecular weight of 314.38 g/mol. Its IUPAC name is (5-cycloheptyl-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl) acetate.

Molecular Properties

Compound Name(5-cycloheptyl-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl) acetate
PubChem CID135829360
Molecular FormulaC18H22N2O3
Molecular Weight314.38 g/mol
Exact Mass314.16
IUPAC Name(5-cycloheptyl-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl) acetate
SMILESCC(=O)OC1N=C(C2CCCCCC2)c2ccccc2NC1=O
InChIInChI=1S/C18H22N2O3/c1-12(21)23-18-17(22)19-15-11-7-6-10-14(15)16(20-18)13-8-4-2-3-5-9-13/h6-7,10-11,13,18H,2-5,8-9H2,1H3,(H,19,22)
InChIKeyKWDDLARLPQPGDY-UHFFFAOYSA-N
XLogP3.29
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5-cycloheptyl-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl) acetate?
The IUPAC name of (5-cycloheptyl-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl) acetate (CID 135829360) is (5-cycloheptyl-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl) acetate.
What is the SMILES notation for (5-cycloheptyl-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl) acetate?
The canonical SMILES for (5-cycloheptyl-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl) acetate is CC(=O)OC1N=C(C2CCCCCC2)c2ccccc2NC1=O.
What is the InChIKey of (5-cycloheptyl-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl) acetate?
The InChIKey is KWDDLARLPQPGDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3/c1-12(21)23-18-17(22)19-15-11-7-6-10-14(15)16(20-18)13-8-4-2-3-5-9-13/h6-7,10-11,13,18H,2-5,8-9H2,1H3,(H,19,22).
What are the key properties of (5-cycloheptyl-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl) acetate?
(5-cycloheptyl-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl) acetate has a molecular weight of 314.38 g/mol, XLogP of 3.29, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-cycloheptyl-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl) acetate is sourced from PubChem (CID 135829360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).