1-(cyclopropylmethoxymethyl)-8-(5-fluoropyrimidin-2-yl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine

C16H20FN5O — CID 97405884

IUPAC1-(cyclopropylmethoxymethyl)-8-(5-fluoropyrimidin-2-yl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine
SMILESFc1cnc(N2CCCn3cnc(COCC4CC4)c3C2)nc1
InChIInChI=1S/C16H20FN5O/c17-13-6-18-16(19-7-13)21-4-1-5-22-11-20-14(15(22)8-21)10-23-9-12-2-3-12/h6-7,11-12H,1-5,8-10H2
InChIKeyJLPQDADEMPIPPP-UHFFFAOYSA-N
MW317.37 g/mol
LogP2.15
Rot. Bonds5

About 1-(cyclopropylmethoxymethyl)-8-(5-fluoropyrimidin-2-yl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine

1-(cyclopropylmethoxymethyl)-8-(5-fluoropyrimidin-2-yl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine (PubChem CID 97405884) has the molecular formula C16H20FN5O and a molecular weight of 317.37 g/mol. Its IUPAC name is 1-(cyclopropylmethoxymethyl)-8-(5-fluoropyrimidin-2-yl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine.

Molecular Properties

Compound Name1-(cyclopropylmethoxymethyl)-8-(5-fluoropyrimidin-2-yl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine
PubChem CID97405884
Molecular FormulaC16H20FN5O
Molecular Weight317.37 g/mol
Exact Mass317.17
IUPAC Name1-(cyclopropylmethoxymethyl)-8-(5-fluoropyrimidin-2-yl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine
SMILESFc1cnc(N2CCCn3cnc(COCC4CC4)c3C2)nc1
InChIInChI=1S/C16H20FN5O/c17-13-6-18-16(19-7-13)21-4-1-5-22-11-20-14(15(22)8-21)10-23-9-12-2-3-12/h6-7,11-12H,1-5,8-10H2
InChIKeyJLPQDADEMPIPPP-UHFFFAOYSA-N
XLogP2.15
TPSA56.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.37
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(Cyclopropylmethoxymethyl)-8-[(1-methylpyrazol-4-yl)methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine
CID 97381670
3-(Cyclopropylmethoxymethyl)-5-pyrimidin-2-yl-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine
CID 97519075
2-[[8-(5-fluoropyrimidin-2-yl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methoxy]-N,N-dimethylethanamine
CID 97520030
2-[[8-(5-fluoropyrimidin-2-yl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methoxy]-N,N-dimethylacetamide
CID 97520039
3-(Cyclopropylmethoxymethyl)-5-pyrimidin-2-yl-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid
CID 118742607
2-[[8-(5-fluoropyrimidin-2-yl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methoxy]-N,N-dimethylethanamine;2,2,2-trifluoroacetic acid
CID 118743123
2-[[8-(5-Fluoropyrimidin-2-yl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methoxy]ethanol
CID 97520045
2-[(8-Pyrimidin-2-yl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl)methoxy]ethanol
CID 97405879
2-[[8-(5-Methylpyrimidin-2-yl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methoxy]ethanol
CID 97520046
5-Pyrimidin-2-yl-3-(2-pyrrolidin-1-ylethoxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine
CID 97413552

Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethoxymethyl)-8-(5-fluoropyrimidin-2-yl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine?
The IUPAC name of 1-(cyclopropylmethoxymethyl)-8-(5-fluoropyrimidin-2-yl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine (CID 97405884) is 1-(cyclopropylmethoxymethyl)-8-(5-fluoropyrimidin-2-yl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine.
What is the SMILES notation for 1-(cyclopropylmethoxymethyl)-8-(5-fluoropyrimidin-2-yl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine?
The canonical SMILES for 1-(cyclopropylmethoxymethyl)-8-(5-fluoropyrimidin-2-yl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine is Fc1cnc(N2CCCn3cnc(COCC4CC4)c3C2)nc1.
What is the InChIKey of 1-(cyclopropylmethoxymethyl)-8-(5-fluoropyrimidin-2-yl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine?
The InChIKey is JLPQDADEMPIPPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FN5O/c17-13-6-18-16(19-7-13)21-4-1-5-22-11-20-14(15(22)8-21)10-23-9-12-2-3-12/h6-7,11-12H,1-5,8-10H2.
What are the key properties of 1-(cyclopropylmethoxymethyl)-8-(5-fluoropyrimidin-2-yl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine?
1-(cyclopropylmethoxymethyl)-8-(5-fluoropyrimidin-2-yl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine has a molecular weight of 317.37 g/mol, XLogP of 2.15, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylmethoxymethyl)-8-(5-fluoropyrimidin-2-yl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine is sourced from PubChem (CID 97405884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).