3-amino-5-cyclohexyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one

C15H21N3O — CID 18321635

IUPAC3-amino-5-cyclohexyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
SMILESNC1CN(C2CCCCC2)c2ccccc2NC1=O
InChIInChI=1S/C15H21N3O/c16-12-10-18(11-6-2-1-3-7-11)14-9-5-4-8-13(14)17-15(12)19/h4-5,8-9,11-12H,1-3,6-7,10,16H2,(H,17,19)
InChIKeyXDDTWCUPTRCNKL-UHFFFAOYSA-N
MW259.35 g/mol
LogP2.11
Rot. Bonds1

About 3-amino-5-cyclohexyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one

3-amino-5-cyclohexyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one (PubChem CID 18321635) has the molecular formula C15H21N3O and a molecular weight of 259.35 g/mol. Its IUPAC name is 3-amino-5-cyclohexyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one.

Molecular Properties

Compound Name3-amino-5-cyclohexyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
PubChem CID18321635
Molecular FormulaC15H21N3O
Molecular Weight259.35 g/mol
Exact Mass259.17
IUPAC Name3-amino-5-cyclohexyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
SMILESNC1CN(C2CCCCC2)c2ccccc2NC1=O
InChIInChI=1S/C15H21N3O/c16-12-10-18(11-6-2-1-3-7-11)14-9-5-4-8-13(14)17-15(12)19/h4-5,8-9,11-12H,1-3,6-7,10,16H2,(H,17,19)
InChIKeyXDDTWCUPTRCNKL-UHFFFAOYSA-N
XLogP2.11
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-amino-5-cyclohexyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
The IUPAC name of 3-amino-5-cyclohexyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one (CID 18321635) is 3-amino-5-cyclohexyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one.
What is the SMILES notation for 3-amino-5-cyclohexyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
The canonical SMILES for 3-amino-5-cyclohexyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one is NC1CN(C2CCCCC2)c2ccccc2NC1=O.
What is the InChIKey of 3-amino-5-cyclohexyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
The InChIKey is XDDTWCUPTRCNKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O/c16-12-10-18(11-6-2-1-3-7-11)14-9-5-4-8-13(14)17-15(12)19/h4-5,8-9,11-12H,1-3,6-7,10,16H2,(H,17,19).
What are the key properties of 3-amino-5-cyclohexyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
3-amino-5-cyclohexyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one has a molecular weight of 259.35 g/mol, XLogP of 2.11, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-cyclohexyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one is sourced from PubChem (CID 18321635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).