1-[2-fluoro-4-(5-methyltetrazol-1-yl)benzoyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrimidin-4-one

C16H17FN6O2 — CID 136567057

IUPAC1-[2-fluoro-4-(5-methyltetrazol-1-yl)benzoyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrimidin-4-one
SMILESCc1nnnn1-c1ccc(C(=O)N2CCC(=O)N3CCCC32)c(F)c1
InChIInChI=1S/C16H17FN6O2/c1-10-18-19-20-23(10)11-4-5-12(13(17)9-11)16(25)22-8-6-15(24)21-7-2-3-14(21)22/h4-5,9,14H,2-3,6-8H2,1H3
InChIKeyVWIXAWBBMGAFEY-UHFFFAOYSA-N
MW344.35 g/mol
LogP0.90
Rot. Bonds2

About 1-[2-fluoro-4-(5-methyltetrazol-1-yl)benzoyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrimidin-4-one

1-[2-fluoro-4-(5-methyltetrazol-1-yl)benzoyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrimidin-4-one (PubChem CID 136567057) has the molecular formula C16H17FN6O2 and a molecular weight of 344.35 g/mol. Its IUPAC name is 1-[2-fluoro-4-(5-methyltetrazol-1-yl)benzoyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name1-[2-fluoro-4-(5-methyltetrazol-1-yl)benzoyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrimidin-4-one
PubChem CID136567057
Molecular FormulaC16H17FN6O2
Molecular Weight344.35 g/mol
Exact Mass344.14
IUPAC Name1-[2-fluoro-4-(5-methyltetrazol-1-yl)benzoyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrimidin-4-one
SMILESCc1nnnn1-c1ccc(C(=O)N2CCC(=O)N3CCCC32)c(F)c1
InChIInChI=1S/C16H17FN6O2/c1-10-18-19-20-23(10)11-4-5-12(13(17)9-11)16(25)22-8-6-15(24)21-7-2-3-14(21)22/h4-5,9,14H,2-3,6-8H2,1H3
InChIKeyVWIXAWBBMGAFEY-UHFFFAOYSA-N
XLogP0.90
TPSA84.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.35
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(8aS)-1-[2-fluoro-4-(5-methyltetrazol-1-yl)benzoyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrimidin-4-one
CID 164634522
1-[2-fluoro-4-(5-methyltetrazol-1-yl)benzoyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 136545609
1-[4-(3,5-dimethylpyrazol-1-yl)benzoyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrimidin-4-one
CID 136567087
2-methyl-5-(5-methyltetrazol-1-yl)benzoic acid
CID 63653713
1-(2-chloropropanoyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrimidin-4-one
CID 146095015
1-(3-fluoro-4-nitrophenyl)-5-methyltetrazole
CID 170646036
4-(2,3-dimethylpiperidin-1-yl)-2-fluorobenzoic acid
CID 115485324
(3R)-3-ethyl-N-[4-fluoro-3-(5-methyltetrazol-1-yl)phenyl]piperidine-1-carboxamide
CID 95320044
4-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylamino]-2-[2-fluoro-5-(5-methyltetrazol-1-yl)anilino]pyrimidine-5-carboxamide
CID 90198960
N-[3-(5-methyltetrazol-1-yl)phenyl]-3-(2-oxopiperidin-1-yl)propanamide
CID 131890339
N-(cyclopropylcarbamoyl)-2-[2-fluoro-5-(5-methyltetrazol-1-yl)anilino]acetamide
CID 154748238
[2-(3-methoxyphenyl)azetidin-1-yl]-[3-(5-methyltetrazol-1-yl)phenyl]methanone
CID 74249670

Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-4-(5-methyltetrazol-1-yl)benzoyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrimidin-4-one?
The IUPAC name of 1-[2-fluoro-4-(5-methyltetrazol-1-yl)benzoyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrimidin-4-one (CID 136567057) is 1-[2-fluoro-4-(5-methyltetrazol-1-yl)benzoyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 1-[2-fluoro-4-(5-methyltetrazol-1-yl)benzoyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrimidin-4-one?
The canonical SMILES for 1-[2-fluoro-4-(5-methyltetrazol-1-yl)benzoyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrimidin-4-one is Cc1nnnn1-c1ccc(C(=O)N2CCC(=O)N3CCCC32)c(F)c1.
What is the InChIKey of 1-[2-fluoro-4-(5-methyltetrazol-1-yl)benzoyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrimidin-4-one?
The InChIKey is VWIXAWBBMGAFEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN6O2/c1-10-18-19-20-23(10)11-4-5-12(13(17)9-11)16(25)22-8-6-15(24)21-7-2-3-14(21)22/h4-5,9,14H,2-3,6-8H2,1H3.
What are the key properties of 1-[2-fluoro-4-(5-methyltetrazol-1-yl)benzoyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrimidin-4-one?
1-[2-fluoro-4-(5-methyltetrazol-1-yl)benzoyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrimidin-4-one has a molecular weight of 344.35 g/mol, XLogP of 0.90, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-4-(5-methyltetrazol-1-yl)benzoyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 136567057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).