6-[[2-fluoro-4-[3-(methylamino)propoxy]phenyl]methyl]-9-methyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one

C19H24FN5O2 — CID 138633027

IUPAC6-[[2-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)c(F)c1
InChIInChI=1S/C19H24FN5O2/c1-21-6-3-9-27-15-5-4-14(17(20)10-15)12-25-8-7-24(2)18-16(19(25)26)11-22-13-23-18/h4-5,10-11,13,21H,3,6-9,12H2,1-2H3
InChIKeyBEORWMKOROTDKQ-UHFFFAOYSA-N
MW373.43 g/mol
LogP1.70
Rot. Bonds7

About 6-[[2-fluoro-4-[3-(methylamino)propoxy]phenyl]methyl]-9-methyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one

6-[[2-fluoro-4-[3-(methylamino)propoxy]phenyl]methyl]-9-methyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one (PubChem CID 138633027) has the molecular formula C19H24FN5O2 and a molecular weight of 373.43 g/mol. Its IUPAC name is 6-[[2-fluoro-4-[3-(methylamino)propoxy]phenyl]methyl]-9-methyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one.

Molecular Properties

Compound Name6-[[2-fluoro-4-[3-(methylamino)propoxy]phenyl]methyl]-9-methyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one
PubChem CID138633027
Molecular FormulaC19H24FN5O2
Molecular Weight373.43 g/mol
Exact Mass373.19
IUPAC Name6-[[2-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)c(F)c1
InChIInChI=1S/C19H24FN5O2/c1-21-6-3-9-27-15-5-4-14(17(20)10-15)12-25-8-7-24(2)18-16(19(25)26)11-22-13-23-18/h4-5,10-11,13,21H,3,6-9,12H2,1-2H3
InChIKeyBEORWMKOROTDKQ-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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Related Compounds

6-[[3-fluoro-4-[3-(methylamino)propoxy]phenyl]methyl]-9-methyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one
CID 138633088
4-[[2-chloro-4-[3-(methylamino)propoxy]phenyl]methyl]-1-methyl-2,3-dihydropyrido[2,3-e][1,4]diazepin-5-one
CID 142567021
4-[[2-fluoro-4-[(1R)-1-hydroxy-3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]methyl]-1-methyl-2,3-dihydropyrido[4,3-e][1,4]diazepin-5-one
CID 138633214
[3-[3-fluoro-4-[(1-methyl-5-oxo-2,3-dihydropyrido[4,3-e][1,4]diazepin-4-yl)methyl]phenoxy]-3-phenylpropyl] N-methylcarbamate
CID 166721230
4-[[2-fluoro-4-[(1S)-3-(methylamino)-1-phenylpropoxy]phenyl]methyl]-1-methyl-3,9-dihydro-2H-pyrido[2,3-e][1,4]diazepine-5,8-dione
CID 142567029
1-methyl-4-[[4-[3-(methylamino)-1-thiophen-2-ylpropoxy]-2-(trifluoromethyl)phenyl]methyl]-2,3-dihydropyrido[2,3-e][1,4]diazepin-5-one
CID 155071986
4-[[3-chloro-5-[(1S)-1-(3-fluorophenyl)-3-(methylamino)propoxy]-2-pyridinyl]methyl]-1-methyl-2,3-dihydropyrido[2,3-e][1,4]diazepin-5-one
CID 150484679
4-[[2-fluoro-4-[(1S)-3-(methylamino)-1-phenylpropoxy]phenyl]methyl]-8-methoxy-2,3-dihydro-1H-pyrido[2,3-e][1,4]diazepin-5-one
CID 155137833
9-fluoro-1-methyl-4-[[4-[(1S)-3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]methyl]-2,3-dihydropyrido[4,3-e][1,4]diazepin-5-one;sulfane
CID 161470173
4-[[2-fluoro-4-[3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]methyl]-1-methyl-1,4-diazepan-5-one
CID 142566937
6-[4-[2-(4-bromophenyl)ethyl]-3-fluorophenoxy]-N-methylhexan-1-amine
CID 138741074
1-(4-ethoxy-2-fluorophenyl)-N-methylmethanamine
CID 84659103

Frequently Asked Questions

What is the IUPAC name of 6-[[2-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-[[2-fluoro-4-[3-(methylamino)propoxy]phenyl]methyl]-9-methyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one (CID 138633027) is 6-[[2-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-[[2-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-[[2-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)c(F)c1.
What is the InChIKey of 6-[[2-fluoro-4-[3-(methylamino)propoxy]phenyl]methyl]-9-methyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one?
The InChIKey is BEORWMKOROTDKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24FN5O2/c1-21-6-3-9-27-15-5-4-14(17(20)10-15)12-25-8-7-24(2)18-16(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-[[2-fluoro-4-[3-(methylamino)propoxy]phenyl]methyl]-9-methyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one?
6-[[2-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-[[2-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 138633027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).