6-[[3-fluoro-4-[3-(methylamino)propoxy]phenyl]methyl]-9-methyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one

C19H24FN5O2 — CID 138633088

IUPAC6-[[3-fluoro-4-[3-(methylamino)propoxy]phenyl]methyl]-9-methyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one
SMILESCNCCCOc1ccc(CN2CCN(C)c3ncncc3C2=O)cc1F
InChIInChI=1S/C19H24FN5O2/c1-21-6-3-9-27-17-5-4-14(10-16(17)20)12-25-8-7-24(2)18-15(19(25)26)11-22-13-23-18/h4-5,10-11,13,21H,3,6-9,12H2,1-2H3
InChIKeyRMIPZOGEXZJQSO-UHFFFAOYSA-N
MW373.43 g/mol
LogP1.70
Rot. Bonds7

About 6-[[3-fluoro-4-[3-(methylamino)propoxy]phenyl]methyl]-9-methyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one

6-[[3-fluoro-4-[3-(methylamino)propoxy]phenyl]methyl]-9-methyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one (PubChem CID 138633088) has the molecular formula C19H24FN5O2 and a molecular weight of 373.43 g/mol. Its IUPAC name is 6-[[3-fluoro-4-[3-(methylamino)propoxy]phenyl]methyl]-9-methyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one.

Molecular Properties

Compound Name6-[[3-fluoro-4-[3-(methylamino)propoxy]phenyl]methyl]-9-methyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one
PubChem CID138633088
Molecular FormulaC19H24FN5O2
Molecular Weight373.43 g/mol
Exact Mass373.19
IUPAC Name6-[[3-fluoro-4-[3-(methylamino)propoxy]phenyl]methyl]-9-methyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one
SMILESCNCCCOc1ccc(CN2CCN(C)c3ncncc3C2=O)cc1F
InChIInChI=1S/C19H24FN5O2/c1-21-6-3-9-27-17-5-4-14(10-16(17)20)12-25-8-7-24(2)18-15(19(25)26)11-22-13-23-18/h4-5,10-11,13,21H,3,6-9,12H2,1-2H3
InChIKeyRMIPZOGEXZJQSO-UHFFFAOYSA-N
XLogP1.70
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.43
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[[3-fluoro-4-[3-(methylamino)propoxy]phenyl]methyl]-9-methyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one?
The IUPAC name of 6-[[3-fluoro-4-[3-(methylamino)propoxy]phenyl]methyl]-9-methyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one (CID 138633088) is 6-[[3-fluoro-4-[3-(methylamino)propoxy]phenyl]methyl]-9-methyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one.
What is the SMILES notation for 6-[[3-fluoro-4-[3-(methylamino)propoxy]phenyl]methyl]-9-methyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one?
The canonical SMILES for 6-[[3-fluoro-4-[3-(methylamino)propoxy]phenyl]methyl]-9-methyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one is CNCCCOc1ccc(CN2CCN(C)c3ncncc3C2=O)cc1F.
What is the InChIKey of 6-[[3-fluoro-4-[3-(methylamino)propoxy]phenyl]methyl]-9-methyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one?
The InChIKey is RMIPZOGEXZJQSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24FN5O2/c1-21-6-3-9-27-17-5-4-14(10-16(17)20)12-25-8-7-24(2)18-15(19(25)26)11-22-13-23-18/h4-5,10-11,13,21H,3,6-9,12H2,1-2H3.
What are the key properties of 6-[[3-fluoro-4-[3-(methylamino)propoxy]phenyl]methyl]-9-methyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one?
6-[[3-fluoro-4-[3-(methylamino)propoxy]phenyl]methyl]-9-methyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one has a molecular weight of 373.43 g/mol, XLogP of 1.70, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[3-fluoro-4-[3-(methylamino)propoxy]phenyl]methyl]-9-methyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one is sourced from PubChem (CID 138633088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).