4-[2-fluoro-5-[1-(3-fluorophenyl)-3-(methylamino)propoxy]phenyl]-1-methyl-2,3-dihydropyrido[2,3-e][1,4]diazepin-5-one

C25H26F2N4O2 — CID 142566980

IUPAC4-[2-fluoro-5-[1-(3-fluorophenyl)-3-(methylamino)propoxy]phenyl]-1-methyl-2,3-dihydropyrido[2,3-e][1,4]diazepin-5-one
SMILESCNCCC(Oc1ccc(F)c(N2CCN(C)c3ncccc3C2=O)c1)c1cccc(F)c1
InChIInChI=1S/C25H26F2N4O2/c1-28-12-10-23(17-5-3-6-18(26)15-17)33-19-8-9-21(27)22(16-19)31-14-13-30(2)24-20(25(31)32)7-4-11-29-24/h3-9,11,15-16,23,28H,10,12-14H2,1-2H3
InChIKeyCTWKFLQMDWWQSB-UHFFFAOYSA-N
MW452.51 g/mol
LogP4.19
Rot. Bonds7

About 4-[2-fluoro-5-[1-(3-fluorophenyl)-3-(methylamino)propoxy]phenyl]-1-methyl-2,3-dihydropyrido[2,3-e][1,4]diazepin-5-one

4-[2-fluoro-5-[1-(3-fluorophenyl)-3-(methylamino)propoxy]phenyl]-1-methyl-2,3-dihydropyrido[2,3-e][1,4]diazepin-5-one (PubChem CID 142566980) has the molecular formula C25H26F2N4O2 and a molecular weight of 452.51 g/mol. Its IUPAC name is 4-[2-fluoro-5-[1-(3-fluorophenyl)-3-(methylamino)propoxy]phenyl]-1-methyl-2,3-dihydropyrido[2,3-e][1,4]diazepin-5-one.

Molecular Properties

Compound Name4-[2-fluoro-5-[1-(3-fluorophenyl)-3-(methylamino)propoxy]phenyl]-1-methyl-2,3-dihydropyrido[2,3-e][1,4]diazepin-5-one
PubChem CID142566980
Molecular FormulaC25H26F2N4O2
Molecular Weight452.51 g/mol
Exact Mass452.20
IUPAC Name4-[2-fluoro-5-[1-(3-fluorophenyl)-3-(methylamino)propoxy]phenyl]-1-methyl-2,3-dihydropyrido[2,3-e][1,4]diazepin-5-one
SMILESCNCCC(Oc1ccc(F)c(N2CCN(C)c3ncccc3C2=O)c1)c1cccc(F)c1
InChIInChI=1S/C25H26F2N4O2/c1-28-12-10-23(17-5-3-6-18(26)15-17)33-19-8-9-21(27)22(16-19)31-14-13-30(2)24-20(25(31)32)7-4-11-29-24/h3-9,11,15-16,23,28H,10,12-14H2,1-2H3
InChIKeyCTWKFLQMDWWQSB-UHFFFAOYSA-N
XLogP4.19
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.51
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-fluoro-5-[1-(3-fluorophenyl)-3-(methylamino)propoxy]phenyl]-1-methyl-2,3-dihydropyrido[2,3-e][1,4]diazepin-5-one?
The IUPAC name of 4-[2-fluoro-5-[1-(3-fluorophenyl)-3-(methylamino)propoxy]phenyl]-1-methyl-2,3-dihydropyrido[2,3-e][1,4]diazepin-5-one (CID 142566980) is 4-[2-fluoro-5-[1-(3-fluorophenyl)-3-(methylamino)propoxy]phenyl]-1-methyl-2,3-dihydropyrido[2,3-e][1,4]diazepin-5-one.
What is the SMILES notation for 4-[2-fluoro-5-[1-(3-fluorophenyl)-3-(methylamino)propoxy]phenyl]-1-methyl-2,3-dihydropyrido[2,3-e][1,4]diazepin-5-one?
The canonical SMILES for 4-[2-fluoro-5-[1-(3-fluorophenyl)-3-(methylamino)propoxy]phenyl]-1-methyl-2,3-dihydropyrido[2,3-e][1,4]diazepin-5-one is CNCCC(Oc1ccc(F)c(N2CCN(C)c3ncccc3C2=O)c1)c1cccc(F)c1.
What is the InChIKey of 4-[2-fluoro-5-[1-(3-fluorophenyl)-3-(methylamino)propoxy]phenyl]-1-methyl-2,3-dihydropyrido[2,3-e][1,4]diazepin-5-one?
The InChIKey is CTWKFLQMDWWQSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F2N4O2/c1-28-12-10-23(17-5-3-6-18(26)15-17)33-19-8-9-21(27)22(16-19)31-14-13-30(2)24-20(25(31)32)7-4-11-29-24/h3-9,11,15-16,23,28H,10,12-14H2,1-2H3.
What are the key properties of 4-[2-fluoro-5-[1-(3-fluorophenyl)-3-(methylamino)propoxy]phenyl]-1-methyl-2,3-dihydropyrido[2,3-e][1,4]diazepin-5-one?
4-[2-fluoro-5-[1-(3-fluorophenyl)-3-(methylamino)propoxy]phenyl]-1-methyl-2,3-dihydropyrido[2,3-e][1,4]diazepin-5-one has a molecular weight of 452.51 g/mol, XLogP of 4.19, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-fluoro-5-[1-(3-fluorophenyl)-3-(methylamino)propoxy]phenyl]-1-methyl-2,3-dihydropyrido[2,3-e][1,4]diazepin-5-one is sourced from PubChem (CID 142566980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).