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

C26H29FN4O2 — CID 142566994

IUPAC8-fluoro-1-methyl-4-[3-[[3-(methylamino)-1-phenylpropoxy]methyl]phenyl]-2,3-dihydropyrido[3,2-e][1,4]diazepin-5-one
SMILESCNCCC(OCc1cccc(N2CCN(C)c3cc(F)cnc3C2=O)c1)c1ccccc1
InChIInChI=1S/C26H29FN4O2/c1-28-12-11-24(20-8-4-3-5-9-20)33-18-19-7-6-10-22(15-19)31-14-13-30(2)23-16-21(27)17-29-25(23)26(31)32/h3-10,15-17,24,28H,11-14,18H2,1-2H3
InChIKeyIZPPEKVPRRZQJB-UHFFFAOYSA-N
MW448.54 g/mol
LogP4.18
Rot. Bonds8

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

8-fluoro-1-methyl-4-[3-[[3-(methylamino)-1-phenylpropoxy]methyl]phenyl]-2,3-dihydropyrido[3,2-e][1,4]diazepin-5-one (PubChem CID 142566994) has the molecular formula C26H29FN4O2 and a molecular weight of 448.54 g/mol. Its IUPAC name is 8-fluoro-1-methyl-4-[3-[[3-(methylamino)-1-phenylpropoxy]methyl]phenyl]-2,3-dihydropyrido[3,2-e][1,4]diazepin-5-one.

Molecular Properties

Compound Name8-fluoro-1-methyl-4-[3-[[3-(methylamino)-1-phenylpropoxy]methyl]phenyl]-2,3-dihydropyrido[3,2-e][1,4]diazepin-5-one
PubChem CID142566994
Molecular FormulaC26H29FN4O2
Molecular Weight448.54 g/mol
Exact Mass448.23
IUPAC Name8-fluoro-1-methyl-4-[3-[[3-(methylamino)-1-phenylpropoxy]methyl]phenyl]-2,3-dihydropyrido[3,2-e][1,4]diazepin-5-one
SMILESCNCCC(OCc1cccc(N2CCN(C)c3cc(F)cnc3C2=O)c1)c1ccccc1
InChIInChI=1S/C26H29FN4O2/c1-28-12-11-24(20-8-4-3-5-9-20)33-18-19-7-6-10-22(15-19)31-14-13-30(2)23-16-21(27)17-29-25(23)26(31)32/h3-10,15-17,24,28H,11-14,18H2,1-2H3
InChIKeyIZPPEKVPRRZQJB-UHFFFAOYSA-N
XLogP4.18
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 ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-fluoro-1-methyl-4-[3-[[3-(methylamino)-1-phenylpropoxy]methyl]phenyl]-2,3-dihydropyrido[3,2-e][1,4]diazepin-5-one?
The IUPAC name of 8-fluoro-1-methyl-4-[3-[[3-(methylamino)-1-phenylpropoxy]methyl]phenyl]-2,3-dihydropyrido[3,2-e][1,4]diazepin-5-one (CID 142566994) is 8-fluoro-1-methyl-4-[3-[[3-(methylamino)-1-phenylpropoxy]methyl]phenyl]-2,3-dihydropyrido[3,2-e][1,4]diazepin-5-one.
What is the SMILES notation for 8-fluoro-1-methyl-4-[3-[[3-(methylamino)-1-phenylpropoxy]methyl]phenyl]-2,3-dihydropyrido[3,2-e][1,4]diazepin-5-one?
The canonical SMILES for 8-fluoro-1-methyl-4-[3-[[3-(methylamino)-1-phenylpropoxy]methyl]phenyl]-2,3-dihydropyrido[3,2-e][1,4]diazepin-5-one is CNCCC(OCc1cccc(N2CCN(C)c3cc(F)cnc3C2=O)c1)c1ccccc1.
What is the InChIKey of 8-fluoro-1-methyl-4-[3-[[3-(methylamino)-1-phenylpropoxy]methyl]phenyl]-2,3-dihydropyrido[3,2-e][1,4]diazepin-5-one?
The InChIKey is IZPPEKVPRRZQJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN4O2/c1-28-12-11-24(20-8-4-3-5-9-20)33-18-19-7-6-10-22(15-19)31-14-13-30(2)23-16-21(27)17-29-25(23)26(31)32/h3-10,15-17,24,28H,11-14,18H2,1-2H3.
What are the key properties of 8-fluoro-1-methyl-4-[3-[[3-(methylamino)-1-phenylpropoxy]methyl]phenyl]-2,3-dihydropyrido[3,2-e][1,4]diazepin-5-one?
8-fluoro-1-methyl-4-[3-[[3-(methylamino)-1-phenylpropoxy]methyl]phenyl]-2,3-dihydropyrido[3,2-e][1,4]diazepin-5-one has a molecular weight of 448.54 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 8-fluoro-1-methyl-4-[3-[[3-(methylamino)-1-phenylpropoxy]methyl]phenyl]-2,3-dihydropyrido[3,2-e][1,4]diazepin-5-one is sourced from PubChem (CID 142566994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).