4-[[3-fluoro-5-[(1S)-3-(methylamino)-1-thiophen-2-ylpropoxy]-2-pyridinyl]methyl]-1-methyl-2,3-dihydropyrido[2,3-e][1,4]diazepin-5-one

C23H26FN5O2S — CID 150682397

IUPAC4-[[3-fluoro-5-[(1S)-3-(methylamino)-1-thiophen-2-ylpropoxy]-2-pyridinyl]methyl]-1-methyl-2,3-dihydropyrido[2,3-e][1,4]diazepin-5-one
SMILESCNCC[C@H](Oc1cnc(CN2CCN(C)c3ncccc3C2=O)c(F)c1)c1cccs1
InChIInChI=1S/C23H26FN5O2S/c1-25-9-7-20(21-6-4-12-32-21)31-16-13-18(24)19(27-14-16)15-29-11-10-28(2)22-17(23(29)30)5-3-8-26-22/h3-6,8,12-14,20,25H,7,9-11,15H2,1-2H3/t20-/m0/s1
InChIKeyJIDNHWCGTMHPKU-FQEVSTJZSA-N
MW455.56 g/mol
LogP3.50
Rot. Bonds8

About 4-[[3-fluoro-5-[(1S)-3-(methylamino)-1-thiophen-2-ylpropoxy]-2-pyridinyl]methyl]-1-methyl-2,3-dihydropyrido[2,3-e][1,4]diazepin-5-one

4-[[3-fluoro-5-[(1S)-3-(methylamino)-1-thiophen-2-ylpropoxy]-2-pyridinyl]methyl]-1-methyl-2,3-dihydropyrido[2,3-e][1,4]diazepin-5-one (PubChem CID 150682397) has the molecular formula C23H26FN5O2S and a molecular weight of 455.56 g/mol. Its IUPAC name is 4-[[3-fluoro-5-[(1S)-3-(methylamino)-1-thiophen-2-ylpropoxy]-2-pyridinyl]methyl]-1-methyl-2,3-dihydropyrido[2,3-e][1,4]diazepin-5-one.

Molecular Properties

Compound Name4-[[3-fluoro-5-[(1S)-3-(methylamino)-1-thiophen-2-ylpropoxy]-2-pyridinyl]methyl]-1-methyl-2,3-dihydropyrido[2,3-e][1,4]diazepin-5-one
PubChem CID150682397
Molecular FormulaC23H26FN5O2S
Molecular Weight455.56 g/mol
Exact Mass455.18
IUPAC Name4-[[3-fluoro-5-[(1S)-3-(methylamino)-1-thiophen-2-ylpropoxy]-2-pyridinyl]methyl]-1-methyl-2,3-dihydropyrido[2,3-e][1,4]diazepin-5-one
SMILESCNCC[C@H](Oc1cnc(CN2CCN(C)c3ncccc3C2=O)c(F)c1)c1cccs1
InChIInChI=1S/C23H26FN5O2S/c1-25-9-7-20(21-6-4-12-32-21)31-16-13-18(24)19(27-14-16)15-29-11-10-28(2)22-17(23(29)30)5-3-8-26-22/h3-6,8,12-14,20,25H,7,9-11,15H2,1-2H3/t20-/m0/s1
InChIKeyJIDNHWCGTMHPKU-FQEVSTJZSA-N
XLogP3.50
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-fluoro-5-[(1S)-3-(methylamino)-1-thiophen-2-ylpropoxy]-2-pyridinyl]methyl]-1-methyl-2,3-dihydropyrido[2,3-e][1,4]diazepin-5-one?
The IUPAC name of 4-[[3-fluoro-5-[(1S)-3-(methylamino)-1-thiophen-2-ylpropoxy]-2-pyridinyl]methyl]-1-methyl-2,3-dihydropyrido[2,3-e][1,4]diazepin-5-one (CID 150682397) is 4-[[3-fluoro-5-[(1S)-3-(methylamino)-1-thiophen-2-ylpropoxy]-2-pyridinyl]methyl]-1-methyl-2,3-dihydropyrido[2,3-e][1,4]diazepin-5-one.
What is the SMILES notation for 4-[[3-fluoro-5-[(1S)-3-(methylamino)-1-thiophen-2-ylpropoxy]-2-pyridinyl]methyl]-1-methyl-2,3-dihydropyrido[2,3-e][1,4]diazepin-5-one?
The canonical SMILES for 4-[[3-fluoro-5-[(1S)-3-(methylamino)-1-thiophen-2-ylpropoxy]-2-pyridinyl]methyl]-1-methyl-2,3-dihydropyrido[2,3-e][1,4]diazepin-5-one is CNCC[C@H](Oc1cnc(CN2CCN(C)c3ncccc3C2=O)c(F)c1)c1cccs1.
What is the InChIKey of 4-[[3-fluoro-5-[(1S)-3-(methylamino)-1-thiophen-2-ylpropoxy]-2-pyridinyl]methyl]-1-methyl-2,3-dihydropyrido[2,3-e][1,4]diazepin-5-one?
The InChIKey is JIDNHWCGTMHPKU-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H26FN5O2S/c1-25-9-7-20(21-6-4-12-32-21)31-16-13-18(24)19(27-14-16)15-29-11-10-28(2)22-17(23(29)30)5-3-8-26-22/h3-6,8,12-14,20,25H,7,9-11,15H2,1-2H3/t20-/m0/s1.
What are the key properties of 4-[[3-fluoro-5-[(1S)-3-(methylamino)-1-thiophen-2-ylpropoxy]-2-pyridinyl]methyl]-1-methyl-2,3-dihydropyrido[2,3-e][1,4]diazepin-5-one?
4-[[3-fluoro-5-[(1S)-3-(methylamino)-1-thiophen-2-ylpropoxy]-2-pyridinyl]methyl]-1-methyl-2,3-dihydropyrido[2,3-e][1,4]diazepin-5-one has a molecular weight of 455.56 g/mol, XLogP of 3.50, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-fluoro-5-[(1S)-3-(methylamino)-1-thiophen-2-ylpropoxy]-2-pyridinyl]methyl]-1-methyl-2,3-dihydropyrido[2,3-e][1,4]diazepin-5-one is sourced from PubChem (CID 150682397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).