4-[3-[[1-(2-fluorophenyl)-3-(methylamino)propoxy]methyl]phenyl]-1-methyl-2,3-dihydro-1,4-benzodiazepin-5-one

C27H30FN3O2 — CID 142566888

IUPAC4-[3-[[1-(2-fluorophenyl)-3-(methylamino)propoxy]methyl]phenyl]-1-methyl-2,3-dihydro-1,4-benzodiazepin-5-one
SMILESCNCCC(OCc1cccc(N2CCN(C)c3ccccc3C2=O)c1)c1ccccc1F
InChIInChI=1S/C27H30FN3O2/c1-29-15-14-26(22-10-3-5-12-24(22)28)33-19-20-8-7-9-21(18-20)31-17-16-30(2)25-13-6-4-11-23(25)27(31)32/h3-13,18,26,29H,14-17,19H2,1-2H3
InChIKeyJZNOUPPSEHKBTA-UHFFFAOYSA-N
MW447.55 g/mol
LogP4.79
Rot. Bonds8

About 4-[3-[[1-(2-fluorophenyl)-3-(methylamino)propoxy]methyl]phenyl]-1-methyl-2,3-dihydro-1,4-benzodiazepin-5-one

4-[3-[[1-(2-fluorophenyl)-3-(methylamino)propoxy]methyl]phenyl]-1-methyl-2,3-dihydro-1,4-benzodiazepin-5-one (PubChem CID 142566888) has the molecular formula C27H30FN3O2 and a molecular weight of 447.55 g/mol. Its IUPAC name is 4-[3-[[1-(2-fluorophenyl)-3-(methylamino)propoxy]methyl]phenyl]-1-methyl-2,3-dihydro-1,4-benzodiazepin-5-one.

Molecular Properties

Compound Name4-[3-[[1-(2-fluorophenyl)-3-(methylamino)propoxy]methyl]phenyl]-1-methyl-2,3-dihydro-1,4-benzodiazepin-5-one
PubChem CID142566888
Molecular FormulaC27H30FN3O2
Molecular Weight447.55 g/mol
Exact Mass447.23
IUPAC Name4-[3-[[1-(2-fluorophenyl)-3-(methylamino)propoxy]methyl]phenyl]-1-methyl-2,3-dihydro-1,4-benzodiazepin-5-one
SMILESCNCCC(OCc1cccc(N2CCN(C)c3ccccc3C2=O)c1)c1ccccc1F
InChIInChI=1S/C27H30FN3O2/c1-29-15-14-26(22-10-3-5-12-24(22)28)33-19-20-8-7-9-21(18-20)31-17-16-30(2)25-13-6-4-11-23(25)27(31)32/h3-13,18,26,29H,14-17,19H2,1-2H3
InChIKeyJZNOUPPSEHKBTA-UHFFFAOYSA-N
XLogP4.79
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.55
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[3-[[1-(2-fluorophenyl)-3-(methylamino)propoxy]methyl]phenyl]-1-methyl-2,3-dihydro-1,4-benzodiazepin-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[[1-(2-fluorophenyl)-3-(methylamino)propoxy]methyl]phenyl]-1-methyl-2,3-dihydro-1,4-benzodiazepin-5-one?
The IUPAC name of 4-[3-[[1-(2-fluorophenyl)-3-(methylamino)propoxy]methyl]phenyl]-1-methyl-2,3-dihydro-1,4-benzodiazepin-5-one (CID 142566888) is 4-[3-[[1-(2-fluorophenyl)-3-(methylamino)propoxy]methyl]phenyl]-1-methyl-2,3-dihydro-1,4-benzodiazepin-5-one.
What is the SMILES notation for 4-[3-[[1-(2-fluorophenyl)-3-(methylamino)propoxy]methyl]phenyl]-1-methyl-2,3-dihydro-1,4-benzodiazepin-5-one?
The canonical SMILES for 4-[3-[[1-(2-fluorophenyl)-3-(methylamino)propoxy]methyl]phenyl]-1-methyl-2,3-dihydro-1,4-benzodiazepin-5-one is CNCCC(OCc1cccc(N2CCN(C)c3ccccc3C2=O)c1)c1ccccc1F.
What is the InChIKey of 4-[3-[[1-(2-fluorophenyl)-3-(methylamino)propoxy]methyl]phenyl]-1-methyl-2,3-dihydro-1,4-benzodiazepin-5-one?
The InChIKey is JZNOUPPSEHKBTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN3O2/c1-29-15-14-26(22-10-3-5-12-24(22)28)33-19-20-8-7-9-21(18-20)31-17-16-30(2)25-13-6-4-11-23(25)27(31)32/h3-13,18,26,29H,14-17,19H2,1-2H3.
What are the key properties of 4-[3-[[1-(2-fluorophenyl)-3-(methylamino)propoxy]methyl]phenyl]-1-methyl-2,3-dihydro-1,4-benzodiazepin-5-one?
4-[3-[[1-(2-fluorophenyl)-3-(methylamino)propoxy]methyl]phenyl]-1-methyl-2,3-dihydro-1,4-benzodiazepin-5-one has a molecular weight of 447.55 g/mol, XLogP of 4.79, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[1-(2-fluorophenyl)-3-(methylamino)propoxy]methyl]phenyl]-1-methyl-2,3-dihydro-1,4-benzodiazepin-5-one is sourced from PubChem (CID 142566888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).