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

C26H29F2N5O2 — CID 142566897

IUPAC8-amino-4-[[2-fluoro-4-[1-(3-fluorophenyl)-3-(methylamino)propoxy]phenyl]methyl]-1-methyl-2,3-dihydropyrido[2,3-e][1,4]diazepin-5-one
SMILESCNCCC(Oc1ccc(CN2CCN(C)c3nc(N)ccc3C2=O)c(F)c1)c1cccc(F)c1
InChIInChI=1S/C26H29F2N5O2/c1-30-11-10-23(17-4-3-5-19(27)14-17)35-20-7-6-18(22(28)15-20)16-33-13-12-32(2)25-21(26(33)34)8-9-24(29)31-25/h3-9,14-15,23,30H,10-13,16H2,1-2H3,(H2,29,31)
InChIKeyXOWCCVLKUCMYCB-UHFFFAOYSA-N
MW481.55 g/mol
LogP3.76
Rot. Bonds8

About 8-amino-4-[[2-fluoro-4-[1-(3-fluorophenyl)-3-(methylamino)propoxy]phenyl]methyl]-1-methyl-2,3-dihydropyrido[2,3-e][1,4]diazepin-5-one

8-amino-4-[[2-fluoro-4-[1-(3-fluorophenyl)-3-(methylamino)propoxy]phenyl]methyl]-1-methyl-2,3-dihydropyrido[2,3-e][1,4]diazepin-5-one (PubChem CID 142566897) has the molecular formula C26H29F2N5O2 and a molecular weight of 481.55 g/mol. Its IUPAC name is 8-amino-4-[[2-fluoro-4-[1-(3-fluorophenyl)-3-(methylamino)propoxy]phenyl]methyl]-1-methyl-2,3-dihydropyrido[2,3-e][1,4]diazepin-5-one.

Molecular Properties

Compound Name8-amino-4-[[2-fluoro-4-[1-(3-fluorophenyl)-3-(methylamino)propoxy]phenyl]methyl]-1-methyl-2,3-dihydropyrido[2,3-e][1,4]diazepin-5-one
PubChem CID142566897
Molecular FormulaC26H29F2N5O2
Molecular Weight481.55 g/mol
Exact Mass481.23
IUPAC Name8-amino-4-[[2-fluoro-4-[1-(3-fluorophenyl)-3-(methylamino)propoxy]phenyl]methyl]-1-methyl-2,3-dihydropyrido[2,3-e][1,4]diazepin-5-one
SMILESCNCCC(Oc1ccc(CN2CCN(C)c3nc(N)ccc3C2=O)c(F)c1)c1cccc(F)c1
InChIInChI=1S/C26H29F2N5O2/c1-30-11-10-23(17-4-3-5-19(27)14-17)35-20-7-6-18(22(28)15-20)16-33-13-12-32(2)25-21(26(33)34)8-9-24(29)31-25/h3-9,14-15,23,30H,10-13,16H2,1-2H3,(H2,29,31)
InChIKeyXOWCCVLKUCMYCB-UHFFFAOYSA-N
XLogP3.76
TPSA83.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.55
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-amino-4-[[2-fluoro-4-[1-(3-fluorophenyl)-3-(methylamino)propoxy]phenyl]methyl]-1-methyl-2,3-dihydropyrido[2,3-e][1,4]diazepin-5-one?
The IUPAC name of 8-amino-4-[[2-fluoro-4-[1-(3-fluorophenyl)-3-(methylamino)propoxy]phenyl]methyl]-1-methyl-2,3-dihydropyrido[2,3-e][1,4]diazepin-5-one (CID 142566897) is 8-amino-4-[[2-fluoro-4-[1-(3-fluorophenyl)-3-(methylamino)propoxy]phenyl]methyl]-1-methyl-2,3-dihydropyrido[2,3-e][1,4]diazepin-5-one.
What is the SMILES notation for 8-amino-4-[[2-fluoro-4-[1-(3-fluorophenyl)-3-(methylamino)propoxy]phenyl]methyl]-1-methyl-2,3-dihydropyrido[2,3-e][1,4]diazepin-5-one?
The canonical SMILES for 8-amino-4-[[2-fluoro-4-[1-(3-fluorophenyl)-3-(methylamino)propoxy]phenyl]methyl]-1-methyl-2,3-dihydropyrido[2,3-e][1,4]diazepin-5-one is CNCCC(Oc1ccc(CN2CCN(C)c3nc(N)ccc3C2=O)c(F)c1)c1cccc(F)c1.
What is the InChIKey of 8-amino-4-[[2-fluoro-4-[1-(3-fluorophenyl)-3-(methylamino)propoxy]phenyl]methyl]-1-methyl-2,3-dihydropyrido[2,3-e][1,4]diazepin-5-one?
The InChIKey is XOWCCVLKUCMYCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F2N5O2/c1-30-11-10-23(17-4-3-5-19(27)14-17)35-20-7-6-18(22(28)15-20)16-33-13-12-32(2)25-21(26(33)34)8-9-24(29)31-25/h3-9,14-15,23,30H,10-13,16H2,1-2H3,(H2,29,31).
What are the key properties of 8-amino-4-[[2-fluoro-4-[1-(3-fluorophenyl)-3-(methylamino)propoxy]phenyl]methyl]-1-methyl-2,3-dihydropyrido[2,3-e][1,4]diazepin-5-one?
8-amino-4-[[2-fluoro-4-[1-(3-fluorophenyl)-3-(methylamino)propoxy]phenyl]methyl]-1-methyl-2,3-dihydropyrido[2,3-e][1,4]diazepin-5-one has a molecular weight of 481.55 g/mol, XLogP of 3.76, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-amino-4-[[2-fluoro-4-[1-(3-fluorophenyl)-3-(methylamino)propoxy]phenyl]methyl]-1-methyl-2,3-dihydropyrido[2,3-e][1,4]diazepin-5-one is sourced from PubChem (CID 142566897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).