3-cyclohexyl-N-[5-(2-fluorophenyl)-2-oxo-1-propan-2-yl-3H-1,4-benzodiazepin-3-yl]propanamide

C27H32FN3O2 — CID 19045837

IUPAC3-cyclohexyl-N-[5-(2-fluorophenyl)-2-oxo-1-propan-2-yl-3H-1,4-benzodiazepin-3-yl]propanamide
SMILESCC(C)N1C(=O)C(NC(=O)CCC2CCCCC2)N=C(c2ccccc2F)c2ccccc21
InChIInChI=1S/C27H32FN3O2/c1-18(2)31-23-15-9-7-13-21(23)25(20-12-6-8-14-22(20)28)30-26(27(31)33)29-24(32)17-16-19-10-4-3-5-11-19/h6-9,12-15,18-19,26H,3-5,10-11,16-17H2,1-2H3,(H,29,32)
InChIKeyLMMDFMXKXGPJPR-UHFFFAOYSA-N
MW449.57 g/mol
LogP5.22
Rot. Bonds6

About 3-cyclohexyl-N-[5-(2-fluorophenyl)-2-oxo-1-propan-2-yl-3H-1,4-benzodiazepin-3-yl]propanamide

3-cyclohexyl-N-[5-(2-fluorophenyl)-2-oxo-1-propan-2-yl-3H-1,4-benzodiazepin-3-yl]propanamide (PubChem CID 19045837) has the molecular formula C27H32FN3O2 and a molecular weight of 449.57 g/mol. Its IUPAC name is 3-cyclohexyl-N-[5-(2-fluorophenyl)-2-oxo-1-propan-2-yl-3H-1,4-benzodiazepin-3-yl]propanamide.

Molecular Properties

Compound Name3-cyclohexyl-N-[5-(2-fluorophenyl)-2-oxo-1-propan-2-yl-3H-1,4-benzodiazepin-3-yl]propanamide
PubChem CID19045837
Molecular FormulaC27H32FN3O2
Molecular Weight449.57 g/mol
Exact Mass449.25
IUPAC Name3-cyclohexyl-N-[5-(2-fluorophenyl)-2-oxo-1-propan-2-yl-3H-1,4-benzodiazepin-3-yl]propanamide
SMILESCC(C)N1C(=O)C(NC(=O)CCC2CCCCC2)N=C(c2ccccc2F)c2ccccc21
InChIInChI=1S/C27H32FN3O2/c1-18(2)31-23-15-9-7-13-21(23)25(20-12-6-8-14-22(20)28)30-26(27(31)33)29-24(32)17-16-19-10-4-3-5-11-19/h6-9,12-15,18-19,26H,3-5,10-11,16-17H2,1-2H3,(H,29,32)
InChIKeyLMMDFMXKXGPJPR-UHFFFAOYSA-N
XLogP5.22
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.57
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-N-[5-(2-fluorophenyl)-2-oxo-1-propan-2-yl-3H-1,4-benzodiazepin-3-yl]propanamide?
The IUPAC name of 3-cyclohexyl-N-[5-(2-fluorophenyl)-2-oxo-1-propan-2-yl-3H-1,4-benzodiazepin-3-yl]propanamide (CID 19045837) is 3-cyclohexyl-N-[5-(2-fluorophenyl)-2-oxo-1-propan-2-yl-3H-1,4-benzodiazepin-3-yl]propanamide.
What is the SMILES notation for 3-cyclohexyl-N-[5-(2-fluorophenyl)-2-oxo-1-propan-2-yl-3H-1,4-benzodiazepin-3-yl]propanamide?
The canonical SMILES for 3-cyclohexyl-N-[5-(2-fluorophenyl)-2-oxo-1-propan-2-yl-3H-1,4-benzodiazepin-3-yl]propanamide is CC(C)N1C(=O)C(NC(=O)CCC2CCCCC2)N=C(c2ccccc2F)c2ccccc21.
What is the InChIKey of 3-cyclohexyl-N-[5-(2-fluorophenyl)-2-oxo-1-propan-2-yl-3H-1,4-benzodiazepin-3-yl]propanamide?
The InChIKey is LMMDFMXKXGPJPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32FN3O2/c1-18(2)31-23-15-9-7-13-21(23)25(20-12-6-8-14-22(20)28)30-26(27(31)33)29-24(32)17-16-19-10-4-3-5-11-19/h6-9,12-15,18-19,26H,3-5,10-11,16-17H2,1-2H3,(H,29,32).
What are the key properties of 3-cyclohexyl-N-[5-(2-fluorophenyl)-2-oxo-1-propan-2-yl-3H-1,4-benzodiazepin-3-yl]propanamide?
3-cyclohexyl-N-[5-(2-fluorophenyl)-2-oxo-1-propan-2-yl-3H-1,4-benzodiazepin-3-yl]propanamide has a molecular weight of 449.57 g/mol, XLogP of 5.22, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-N-[5-(2-fluorophenyl)-2-oxo-1-propan-2-yl-3H-1,4-benzodiazepin-3-yl]propanamide is sourced from PubChem (CID 19045837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).