2-methylpropyl N-[[5-(2-fluorophenyl)-1-methyl-2,3-dihydro-1,4-benzodiazepin-2-yl]methyl]carbamate

C22H26FN3O2 — CID 19766222

IUPAC2-methylpropyl N-[[5-(2-fluorophenyl)-1-methyl-2,3-dihydro-1,4-benzodiazepin-2-yl]methyl]carbamate
SMILESCC(C)COC(=O)NCC1CN=C(c2ccccc2F)c2ccccc2N1C
InChIInChI=1S/C22H26FN3O2/c1-15(2)14-28-22(27)25-13-16-12-24-21(17-8-4-6-10-19(17)23)18-9-5-7-11-20(18)26(16)3/h4-11,15-16H,12-14H2,1-3H3,(H,25,27)
InChIKeyACRQLKKCZLFLPH-UHFFFAOYSA-N
MW383.47 g/mol
LogP3.86
Rot. Bonds5

About 2-methylpropyl N-[[5-(2-fluorophenyl)-1-methyl-2,3-dihydro-1,4-benzodiazepin-2-yl]methyl]carbamate

2-methylpropyl N-[[5-(2-fluorophenyl)-1-methyl-2,3-dihydro-1,4-benzodiazepin-2-yl]methyl]carbamate (PubChem CID 19766222) has the molecular formula C22H26FN3O2 and a molecular weight of 383.47 g/mol. Its IUPAC name is 2-methylpropyl N-[[5-(2-fluorophenyl)-1-methyl-2,3-dihydro-1,4-benzodiazepin-2-yl]methyl]carbamate.

Molecular Properties

Compound Name2-methylpropyl N-[[5-(2-fluorophenyl)-1-methyl-2,3-dihydro-1,4-benzodiazepin-2-yl]methyl]carbamate
PubChem CID19766222
Molecular FormulaC22H26FN3O2
Molecular Weight383.47 g/mol
Exact Mass383.20
IUPAC Name2-methylpropyl N-[[5-(2-fluorophenyl)-1-methyl-2,3-dihydro-1,4-benzodiazepin-2-yl]methyl]carbamate
SMILESCC(C)COC(=O)NCC1CN=C(c2ccccc2F)c2ccccc2N1C
InChIInChI=1S/C22H26FN3O2/c1-15(2)14-28-22(27)25-13-16-12-24-21(17-8-4-6-10-19(17)23)18-9-5-7-11-20(18)26(16)3/h4-11,15-16H,12-14H2,1-3H3,(H,25,27)
InChIKeyACRQLKKCZLFLPH-UHFFFAOYSA-N
XLogP3.86
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl N-[[5-(2-fluorophenyl)-1-methyl-2,3-dihydro-1,4-benzodiazepin-2-yl]methyl]carbamate?
The IUPAC name of 2-methylpropyl N-[[5-(2-fluorophenyl)-1-methyl-2,3-dihydro-1,4-benzodiazepin-2-yl]methyl]carbamate (CID 19766222) is 2-methylpropyl N-[[5-(2-fluorophenyl)-1-methyl-2,3-dihydro-1,4-benzodiazepin-2-yl]methyl]carbamate.
What is the SMILES notation for 2-methylpropyl N-[[5-(2-fluorophenyl)-1-methyl-2,3-dihydro-1,4-benzodiazepin-2-yl]methyl]carbamate?
The canonical SMILES for 2-methylpropyl N-[[5-(2-fluorophenyl)-1-methyl-2,3-dihydro-1,4-benzodiazepin-2-yl]methyl]carbamate is CC(C)COC(=O)NCC1CN=C(c2ccccc2F)c2ccccc2N1C.
What is the InChIKey of 2-methylpropyl N-[[5-(2-fluorophenyl)-1-methyl-2,3-dihydro-1,4-benzodiazepin-2-yl]methyl]carbamate?
The InChIKey is ACRQLKKCZLFLPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN3O2/c1-15(2)14-28-22(27)25-13-16-12-24-21(17-8-4-6-10-19(17)23)18-9-5-7-11-20(18)26(16)3/h4-11,15-16H,12-14H2,1-3H3,(H,25,27).
What are the key properties of 2-methylpropyl N-[[5-(2-fluorophenyl)-1-methyl-2,3-dihydro-1,4-benzodiazepin-2-yl]methyl]carbamate?
2-methylpropyl N-[[5-(2-fluorophenyl)-1-methyl-2,3-dihydro-1,4-benzodiazepin-2-yl]methyl]carbamate has a molecular weight of 383.47 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl N-[[5-(2-fluorophenyl)-1-methyl-2,3-dihydro-1,4-benzodiazepin-2-yl]methyl]carbamate is sourced from PubChem (CID 19766222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).