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

C26H29FN4O2 — CID 142567012

IUPAC4-[[4-[(1S)-1-(3-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)cc1)c1cccc(F)c1
InChIInChI=1S/C26H29FN4O2/c1-28-14-12-24(20-5-3-6-21(27)17-20)33-22-10-8-19(9-11-22)18-31-16-15-30(2)25-23(26(31)32)7-4-13-29-25/h3-11,13,17,24,28H,12,14-16,18H2,1-2H3/t24-/m0/s1
InChIKeyCBGKKFWZEKWFKH-DEOSSOPVSA-N
MW448.54 g/mol
LogP4.04
Rot. Bonds8

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

4-[[4-[(1S)-1-(3-fluorophenyl)-3-(methylamino)propoxy]phenyl]methyl]-1-methyl-2,3-dihydropyrido[2,3-e][1,4]diazepin-5-one (PubChem CID 142567012) has the molecular formula C26H29FN4O2 and a molecular weight of 448.54 g/mol. Its IUPAC name is 4-[[4-[(1S)-1-(3-fluorophenyl)-3-(methylamino)propoxy]phenyl]methyl]-1-methyl-2,3-dihydropyrido[2,3-e][1,4]diazepin-5-one.

Molecular Properties

Compound Name4-[[4-[(1S)-1-(3-fluorophenyl)-3-(methylamino)propoxy]phenyl]methyl]-1-methyl-2,3-dihydropyrido[2,3-e][1,4]diazepin-5-one
PubChem CID142567012
Molecular FormulaC26H29FN4O2
Molecular Weight448.54 g/mol
Exact Mass448.23
IUPAC Name4-[[4-[(1S)-1-(3-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)cc1)c1cccc(F)c1
InChIInChI=1S/C26H29FN4O2/c1-28-14-12-24(20-5-3-6-21(27)17-20)33-22-10-8-19(9-11-22)18-31-16-15-30(2)25-23(26(31)32)7-4-13-29-25/h3-11,13,17,24,28H,12,14-16,18H2,1-2H3/t24-/m0/s1
InChIKeyCBGKKFWZEKWFKH-DEOSSOPVSA-N
XLogP4.04
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.54
LogP ≤ 54.04
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
Benzo[e]pyrimido[5,4-b][1,4]diazepin-6(11H)-one, 10
CID 57340657
2-[[3-(Trifluoromethyl)phenyl]amino]-N-[3-[4-(2-isopropoxyphenyl)piperazine-1-yl]-2-hydroxypropyl]-3-pyridinecarboxamide
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CID 10552132
2-[3-[4-[2-(2,2-dimethylpropoxy)phenyl]piperazin-1-yl]propylamino]-N,N-dimethylpyridine-3-carboxamide
CID 10647341
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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CID 1440879

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(1S)-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 4-[[4-[(1S)-1-(3-fluorophenyl)-3-(methylamino)propoxy]phenyl]methyl]-1-methyl-2,3-dihydropyrido[2,3-e][1,4]diazepin-5-one (CID 142567012) is 4-[[4-[(1S)-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 4-[[4-[(1S)-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 4-[[4-[(1S)-1-(3-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)cc1)c1cccc(F)c1.
What is the InChIKey of 4-[[4-[(1S)-1-(3-fluorophenyl)-3-(methylamino)propoxy]phenyl]methyl]-1-methyl-2,3-dihydropyrido[2,3-e][1,4]diazepin-5-one?
The InChIKey is CBGKKFWZEKWFKH-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H29FN4O2/c1-28-14-12-24(20-5-3-6-21(27)17-20)33-22-10-8-19(9-11-22)18-31-16-15-30(2)25-23(26(31)32)7-4-13-29-25/h3-11,13,17,24,28H,12,14-16,18H2,1-2H3/t24-/m0/s1.
What are the key properties of 4-[[4-[(1S)-1-(3-fluorophenyl)-3-(methylamino)propoxy]phenyl]methyl]-1-methyl-2,3-dihydropyrido[2,3-e][1,4]diazepin-5-one?
4-[[4-[(1S)-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 448.54 g/mol, XLogP of 4.04, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(1S)-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 142567012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).