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

C26H28F2N4O2 — CID 142566978

IUPAC4-[[2-fluoro-4-[(1S)-1-(2-fluorophenyl)-3-(methylamino)propoxy]phenyl]methyl]-1-methyl-2,3-dihydropyrido[2,3-e][1,4]diazepin-5-one
SMILESCNCC[C@H](Oc1ccc(CN2CCN(C)c3ncccc3C2=O)c(F)c1)c1ccccc1F
InChIInChI=1S/C26H28F2N4O2/c1-29-13-11-24(20-6-3-4-8-22(20)27)34-19-10-9-18(23(28)16-19)17-32-15-14-31(2)25-21(26(32)33)7-5-12-30-25/h3-10,12,16,24,29H,11,13-15,17H2,1-2H3/t24-/m0/s1
InChIKeyZNXDCXZJXFKNJJ-DEOSSOPVSA-N
MW466.53 g/mol
LogP4.18
Rot. Bonds8

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

4-[[2-fluoro-4-[(1S)-1-(2-fluorophenyl)-3-(methylamino)propoxy]phenyl]methyl]-1-methyl-2,3-dihydropyrido[2,3-e][1,4]diazepin-5-one (PubChem CID 142566978) has the molecular formula C26H28F2N4O2 and a molecular weight of 466.53 g/mol. Its IUPAC name is 4-[[2-fluoro-4-[(1S)-1-(2-fluorophenyl)-3-(methylamino)propoxy]phenyl]methyl]-1-methyl-2,3-dihydropyrido[2,3-e][1,4]diazepin-5-one.

Molecular Properties

Compound Name4-[[2-fluoro-4-[(1S)-1-(2-fluorophenyl)-3-(methylamino)propoxy]phenyl]methyl]-1-methyl-2,3-dihydropyrido[2,3-e][1,4]diazepin-5-one
PubChem CID142566978
Molecular FormulaC26H28F2N4O2
Molecular Weight466.53 g/mol
Exact Mass466.22
IUPAC Name4-[[2-fluoro-4-[(1S)-1-(2-fluorophenyl)-3-(methylamino)propoxy]phenyl]methyl]-1-methyl-2,3-dihydropyrido[2,3-e][1,4]diazepin-5-one
SMILESCNCC[C@H](Oc1ccc(CN2CCN(C)c3ncccc3C2=O)c(F)c1)c1ccccc1F
InChIInChI=1S/C26H28F2N4O2/c1-29-13-11-24(20-6-3-4-8-22(20)27)34-19-10-9-18(23(28)16-19)17-32-15-14-31(2)25-21(26(32)33)7-5-12-30-25/h3-10,12,16,24,29H,11,13-15,17H2,1-2H3/t24-/m0/s1
InChIKeyZNXDCXZJXFKNJJ-DEOSSOPVSA-N
XLogP4.18
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.53
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-Chloro-2-ethyl-13-(2-fluorophenoxymethyl)-9-methyl-2,4,9,15-tetraazatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaen-10-one
CID 470679
5-Chloro-2-ethyl-13-(4-fluorophenoxymethyl)-9-methyl-2,4,9,15-tetraazatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaen-10-one
CID 470681
2-Ethyl-5-fluoro-9-methyl-13-[(pyridin-4-yloxy)methyl]-2,4,9,15-tetraazatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaen-10-one
CID 470695
2-({4-[(2-aminopyridin-4-yl)oxy]-3-fluorophenyl}amino)-N-(2,4-difluorophenyl)pyridine-3-carboxamide
CID 16223106
Benzo[e]pyrimido[5,4-b][1,4]diazepin-6(11H)-one, 10
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CID 9915752
N,N-dimethyl-2-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propylamino]pyridine-3-carboxamide
CID 10552132
2-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]propylamino]-N,N-dimethylpyridine-3-carboxamide
CID 10787790
6-amino-5-methyl-N-[4-[[3-[5-(trifluoromethyl)pyridin-2-yl]oxyphenyl]methylidene]cyclohexyl]pyridine-3-carboxamide
CID 71544354
6-amino-N-[4-[[3-[[5-(trifluoromethyl)-2-pyridyl]oxy]-phenyl]methylene]cyclohexyl]pyridine-3-carboxamide
CID 89462922
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Dipyridodiazepinone deriv. 56
CID 463576

Frequently Asked Questions

What is the IUPAC name of 4-[[2-fluoro-4-[(1S)-1-(2-fluorophenyl)-3-(methylamino)propoxy]phenyl]methyl]-1-methyl-2,3-dihydropyrido[2,3-e][1,4]diazepin-5-one?
The IUPAC name of 4-[[2-fluoro-4-[(1S)-1-(2-fluorophenyl)-3-(methylamino)propoxy]phenyl]methyl]-1-methyl-2,3-dihydropyrido[2,3-e][1,4]diazepin-5-one (CID 142566978) is 4-[[2-fluoro-4-[(1S)-1-(2-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 4-[[2-fluoro-4-[(1S)-1-(2-fluorophenyl)-3-(methylamino)propoxy]phenyl]methyl]-1-methyl-2,3-dihydropyrido[2,3-e][1,4]diazepin-5-one?
The canonical SMILES for 4-[[2-fluoro-4-[(1S)-1-(2-fluorophenyl)-3-(methylamino)propoxy]phenyl]methyl]-1-methyl-2,3-dihydropyrido[2,3-e][1,4]diazepin-5-one is CNCC[C@H](Oc1ccc(CN2CCN(C)c3ncccc3C2=O)c(F)c1)c1ccccc1F.
What is the InChIKey of 4-[[2-fluoro-4-[(1S)-1-(2-fluorophenyl)-3-(methylamino)propoxy]phenyl]methyl]-1-methyl-2,3-dihydropyrido[2,3-e][1,4]diazepin-5-one?
The InChIKey is ZNXDCXZJXFKNJJ-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H28F2N4O2/c1-29-13-11-24(20-6-3-4-8-22(20)27)34-19-10-9-18(23(28)16-19)17-32-15-14-31(2)25-21(26(32)33)7-5-12-30-25/h3-10,12,16,24,29H,11,13-15,17H2,1-2H3/t24-/m0/s1.
What are the key properties of 4-[[2-fluoro-4-[(1S)-1-(2-fluorophenyl)-3-(methylamino)propoxy]phenyl]methyl]-1-methyl-2,3-dihydropyrido[2,3-e][1,4]diazepin-5-one?
4-[[2-fluoro-4-[(1S)-1-(2-fluorophenyl)-3-(methylamino)propoxy]phenyl]methyl]-1-methyl-2,3-dihydropyrido[2,3-e][1,4]diazepin-5-one has a molecular weight of 466.53 g/mol, XLogP of 4.18, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-fluoro-4-[(1S)-1-(2-fluorophenyl)-3-(methylamino)propoxy]phenyl]methyl]-1-methyl-2,3-dihydropyrido[2,3-e][1,4]diazepin-5-one is sourced from PubChem (CID 142566978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).