4-(cyclopropanecarbonyl)-3-methyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one

C14H16N2O2 — CID 65365388

IUPAC4-(cyclopropanecarbonyl)-3-methyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
SMILESCC1C(=O)Nc2ccccc2CN1C(=O)C1CC1
InChIInChI=1S/C14H16N2O2/c1-9-13(17)15-12-5-3-2-4-11(12)8-16(9)14(18)10-6-7-10/h2-5,9-10H,6-8H2,1H3,(H,15,17)
InChIKeyMXZSJHWEFIXSLL-UHFFFAOYSA-N
MW244.29 g/mol
LogP1.77
Rot. Bonds1

About 4-(cyclopropanecarbonyl)-3-methyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one

4-(cyclopropanecarbonyl)-3-methyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one (PubChem CID 65365388) has the molecular formula C14H16N2O2 and a molecular weight of 244.29 g/mol. Its IUPAC name is 4-(cyclopropanecarbonyl)-3-methyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name4-(cyclopropanecarbonyl)-3-methyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
PubChem CID65365388
Molecular FormulaC14H16N2O2
Molecular Weight244.29 g/mol
Exact Mass244.12
IUPAC Name4-(cyclopropanecarbonyl)-3-methyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
SMILESCC1C(=O)Nc2ccccc2CN1C(=O)C1CC1
InChIInChI=1S/C14H16N2O2/c1-9-13(17)15-12-5-3-2-4-11(12)8-16(9)14(18)10-6-7-10/h2-5,9-10H,6-8H2,1H3,(H,15,17)
InChIKeyMXZSJHWEFIXSLL-UHFFFAOYSA-N
XLogP1.77
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(cyclopropanecarbonyl)-3-methyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The IUPAC name of 4-(cyclopropanecarbonyl)-3-methyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one (CID 65365388) is 4-(cyclopropanecarbonyl)-3-methyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one.
What is the SMILES notation for 4-(cyclopropanecarbonyl)-3-methyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The canonical SMILES for 4-(cyclopropanecarbonyl)-3-methyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one is CC1C(=O)Nc2ccccc2CN1C(=O)C1CC1.
What is the InChIKey of 4-(cyclopropanecarbonyl)-3-methyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The InChIKey is MXZSJHWEFIXSLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2/c1-9-13(17)15-12-5-3-2-4-11(12)8-16(9)14(18)10-6-7-10/h2-5,9-10H,6-8H2,1H3,(H,15,17).
What are the key properties of 4-(cyclopropanecarbonyl)-3-methyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
4-(cyclopropanecarbonyl)-3-methyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one has a molecular weight of 244.29 g/mol, XLogP of 1.77, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclopropanecarbonyl)-3-methyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 65365388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).