10-ethyl-8-fluoro-2,3,4,5,5a,6-hexahydro-1H-[1,4]diazepino[1,7-a]quinazolin-7-one

C14H18FN3O — CID 71037141

IUPAC10-ethyl-8-fluoro-2,3,4,5,5a,6-hexahydro-1H-[1,4]diazepino[1,7-a]quinazolin-7-one
SMILESCCc1cc(F)c2c(c1)N1CCNCCC1NC2=O
InChIInChI=1S/C14H18FN3O/c1-2-9-7-10(15)13-11(8-9)18-6-5-16-4-3-12(18)17-14(13)19/h7-8,12,16H,2-6H2,1H3,(H,17,19)
InChIKeyGWMWMQWLGPOQNS-UHFFFAOYSA-N
MW263.32 g/mol
LogP1.26
Rot. Bonds1

About 10-ethyl-8-fluoro-2,3,4,5,5a,6-hexahydro-1H-[1,4]diazepino[1,7-a]quinazolin-7-one

10-ethyl-8-fluoro-2,3,4,5,5a,6-hexahydro-1H-[1,4]diazepino[1,7-a]quinazolin-7-one (PubChem CID 71037141) has the molecular formula C14H18FN3O and a molecular weight of 263.32 g/mol. Its IUPAC name is 10-ethyl-8-fluoro-2,3,4,5,5a,6-hexahydro-1H-[1,4]diazepino[1,7-a]quinazolin-7-one.

Molecular Properties

Compound Name10-ethyl-8-fluoro-2,3,4,5,5a,6-hexahydro-1H-[1,4]diazepino[1,7-a]quinazolin-7-one
PubChem CID71037141
Molecular FormulaC14H18FN3O
Molecular Weight263.32 g/mol
Exact Mass263.14
IUPAC Name10-ethyl-8-fluoro-2,3,4,5,5a,6-hexahydro-1H-[1,4]diazepino[1,7-a]quinazolin-7-one
SMILESCCc1cc(F)c2c(c1)N1CCNCCC1NC2=O
InChIInChI=1S/C14H18FN3O/c1-2-9-7-10(15)13-11(8-9)18-6-5-16-4-3-12(18)17-14(13)19/h7-8,12,16H,2-6H2,1H3,(H,17,19)
InChIKeyGWMWMQWLGPOQNS-UHFFFAOYSA-N
XLogP1.26
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 10-ethyl-8-fluoro-2,3,4,5,5a,6-hexahydro-1H-[1,4]diazepino[1,7-a]quinazolin-7-one?
The IUPAC name of 10-ethyl-8-fluoro-2,3,4,5,5a,6-hexahydro-1H-[1,4]diazepino[1,7-a]quinazolin-7-one (CID 71037141) is 10-ethyl-8-fluoro-2,3,4,5,5a,6-hexahydro-1H-[1,4]diazepino[1,7-a]quinazolin-7-one.
What is the SMILES notation for 10-ethyl-8-fluoro-2,3,4,5,5a,6-hexahydro-1H-[1,4]diazepino[1,7-a]quinazolin-7-one?
The canonical SMILES for 10-ethyl-8-fluoro-2,3,4,5,5a,6-hexahydro-1H-[1,4]diazepino[1,7-a]quinazolin-7-one is CCc1cc(F)c2c(c1)N1CCNCCC1NC2=O.
What is the InChIKey of 10-ethyl-8-fluoro-2,3,4,5,5a,6-hexahydro-1H-[1,4]diazepino[1,7-a]quinazolin-7-one?
The InChIKey is GWMWMQWLGPOQNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FN3O/c1-2-9-7-10(15)13-11(8-9)18-6-5-16-4-3-12(18)17-14(13)19/h7-8,12,16H,2-6H2,1H3,(H,17,19).
What are the key properties of 10-ethyl-8-fluoro-2,3,4,5,5a,6-hexahydro-1H-[1,4]diazepino[1,7-a]quinazolin-7-one?
10-ethyl-8-fluoro-2,3,4,5,5a,6-hexahydro-1H-[1,4]diazepino[1,7-a]quinazolin-7-one has a molecular weight of 263.32 g/mol, XLogP of 1.26, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-ethyl-8-fluoro-2,3,4,5,5a,6-hexahydro-1H-[1,4]diazepino[1,7-a]quinazolin-7-one is sourced from PubChem (CID 71037141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).