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

C16H17FN6O2 — CID 164634522

IUPAC(8aS)-1-[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)N3CCC[C@@H]32)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/t14-/m0/s1
InChIKeyVWIXAWBBMGAFEY-AWEZNQCLSA-N
MW344.35 g/mol
LogP0.90
Rot. Bonds2

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

(8aS)-1-[2-fluoro-4-(5-methyltetrazol-1-yl)benzoyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrimidin-4-one (PubChem CID 164634522) has the molecular formula C16H17FN6O2 and a molecular weight of 344.35 g/mol. Its IUPAC name is (8aS)-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 Name(8aS)-1-[2-fluoro-4-(5-methyltetrazol-1-yl)benzoyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrimidin-4-one
PubChem CID164634522
Molecular FormulaC16H17FN6O2
Molecular Weight344.35 g/mol
Exact Mass344.14
IUPAC Name(8aS)-1-[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)N3CCC[C@@H]32)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/t14-/m0/s1
InChIKeyVWIXAWBBMGAFEY-AWEZNQCLSA-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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Frequently Asked Questions

What is the IUPAC name of (8aS)-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 (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) is (8aS)-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 (8aS)-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 (8aS)-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)N3CCC[C@@H]32)c(F)c1.
What is the InChIKey of (8aS)-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-AWEZNQCLSA-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/t14-/m0/s1.
What are the key properties of (8aS)-1-[2-fluoro-4-(5-methyltetrazol-1-yl)benzoyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrimidin-4-one?
(8aS)-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 (8aS)-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 164634522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).