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

C23H25FN4O2S — CID 155072013

IUPAC4-[3-fluoro-5-[3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]-1-methyl-2,3-dihydropyrido[2,3-e][1,4]diazepin-5-one
SMILESCNCCC(Oc1cc(F)cc(N2CCN(C)c3ncccc3C2=O)c1)c1cccs1
InChIInChI=1S/C23H25FN4O2S/c1-25-9-7-20(21-6-4-12-31-21)30-18-14-16(24)13-17(15-18)28-11-10-27(2)22-19(23(28)29)5-3-8-26-22/h3-6,8,12-15,20,25H,7,9-11H2,1-2H3
InChIKeyRLZWCAGKVPJBIL-UHFFFAOYSA-N
MW440.54 g/mol
LogP4.11
Rot. Bonds7

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

4-[3-fluoro-5-[3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]-1-methyl-2,3-dihydropyrido[2,3-e][1,4]diazepin-5-one (PubChem CID 155072013) has the molecular formula C23H25FN4O2S and a molecular weight of 440.54 g/mol. Its IUPAC name is 4-[3-fluoro-5-[3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]-1-methyl-2,3-dihydropyrido[2,3-e][1,4]diazepin-5-one.

Molecular Properties

Compound Name4-[3-fluoro-5-[3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]-1-methyl-2,3-dihydropyrido[2,3-e][1,4]diazepin-5-one
PubChem CID155072013
Molecular FormulaC23H25FN4O2S
Molecular Weight440.54 g/mol
Exact Mass440.17
IUPAC Name4-[3-fluoro-5-[3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]-1-methyl-2,3-dihydropyrido[2,3-e][1,4]diazepin-5-one
SMILESCNCCC(Oc1cc(F)cc(N2CCN(C)c3ncccc3C2=O)c1)c1cccs1
InChIInChI=1S/C23H25FN4O2S/c1-25-9-7-20(21-6-4-12-31-21)30-18-14-16(24)13-17(15-18)28-11-10-27(2)22-19(23(28)29)5-3-8-26-22/h3-6,8,12-15,20,25H,7,9-11H2,1-2H3
InChIKeyRLZWCAGKVPJBIL-UHFFFAOYSA-N
XLogP4.11
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.54
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3-fluoro-5-[3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]-1-methyl-2,3-dihydropyrido[2,3-e][1,4]diazepin-5-one?
The IUPAC name of 4-[3-fluoro-5-[3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]-1-methyl-2,3-dihydropyrido[2,3-e][1,4]diazepin-5-one (CID 155072013) is 4-[3-fluoro-5-[3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]-1-methyl-2,3-dihydropyrido[2,3-e][1,4]diazepin-5-one.
What is the SMILES notation for 4-[3-fluoro-5-[3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]-1-methyl-2,3-dihydropyrido[2,3-e][1,4]diazepin-5-one?
The canonical SMILES for 4-[3-fluoro-5-[3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]-1-methyl-2,3-dihydropyrido[2,3-e][1,4]diazepin-5-one is CNCCC(Oc1cc(F)cc(N2CCN(C)c3ncccc3C2=O)c1)c1cccs1.
What is the InChIKey of 4-[3-fluoro-5-[3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]-1-methyl-2,3-dihydropyrido[2,3-e][1,4]diazepin-5-one?
The InChIKey is RLZWCAGKVPJBIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN4O2S/c1-25-9-7-20(21-6-4-12-31-21)30-18-14-16(24)13-17(15-18)28-11-10-27(2)22-19(23(28)29)5-3-8-26-22/h3-6,8,12-15,20,25H,7,9-11H2,1-2H3.
What are the key properties of 4-[3-fluoro-5-[3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]-1-methyl-2,3-dihydropyrido[2,3-e][1,4]diazepin-5-one?
4-[3-fluoro-5-[3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]-1-methyl-2,3-dihydropyrido[2,3-e][1,4]diazepin-5-one has a molecular weight of 440.54 g/mol, XLogP of 4.11, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-fluoro-5-[3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]-1-methyl-2,3-dihydropyrido[2,3-e][1,4]diazepin-5-one is sourced from PubChem (CID 155072013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).