2-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]-4a,5,6,7-tetrahydro-4H-pyrrolo[1,2-c]pyrimidine-1,3-dione

C22H27FN4O3 — CID 168985992

IUPAC2-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]-4a,5,6,7-tetrahydro-4H-pyrrolo[1,2-c]pyrimidine-1,3-dione
SMILESO=C1CC2CCCN2C(=O)N1CCCN1CCC(c2noc3cc(F)ccc23)CC1
InChIInChI=1S/C22H27FN4O3/c23-16-4-5-18-19(13-16)30-24-21(18)15-6-11-25(12-7-15)8-2-10-27-20(28)14-17-3-1-9-26(17)22(27)29/h4-5,13,15,17H,1-3,6-12,14H2
InChIKeyGPIYAMFZJNRLBZ-UHFFFAOYSA-N
MW414.48 g/mol
LogP3.35
Rot. Bonds5

About 2-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]-4a,5,6,7-tetrahydro-4H-pyrrolo[1,2-c]pyrimidine-1,3-dione

2-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]-4a,5,6,7-tetrahydro-4H-pyrrolo[1,2-c]pyrimidine-1,3-dione (PubChem CID 168985992) has the molecular formula C22H27FN4O3 and a molecular weight of 414.48 g/mol. Its IUPAC name is 2-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]-4a,5,6,7-tetrahydro-4H-pyrrolo[1,2-c]pyrimidine-1,3-dione.

Molecular Properties

Compound Name2-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]-4a,5,6,7-tetrahydro-4H-pyrrolo[1,2-c]pyrimidine-1,3-dione
PubChem CID168985992
Molecular FormulaC22H27FN4O3
Molecular Weight414.48 g/mol
Exact Mass414.21
IUPAC Name2-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]-4a,5,6,7-tetrahydro-4H-pyrrolo[1,2-c]pyrimidine-1,3-dione
SMILESO=C1CC2CCCN2C(=O)N1CCCN1CCC(c2noc3cc(F)ccc23)CC1
InChIInChI=1S/C22H27FN4O3/c23-16-4-5-18-19(13-16)30-24-21(18)15-6-11-25(12-7-15)8-2-10-27-20(28)14-17-3-1-9-26(17)22(27)29/h4-5,13,15,17H,1-3,6-12,14H2
InChIKeyGPIYAMFZJNRLBZ-UHFFFAOYSA-N
XLogP3.35
TPSA69.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.48
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]-4a,5,6,7-tetrahydro-4H-pyrrolo[1,2-c]pyrimidine-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]-4a,5,6,7-tetrahydro-4H-pyrrolo[1,2-c]pyrimidine-1,3-dione?
The IUPAC name of 2-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]-4a,5,6,7-tetrahydro-4H-pyrrolo[1,2-c]pyrimidine-1,3-dione (CID 168985992) is 2-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]-4a,5,6,7-tetrahydro-4H-pyrrolo[1,2-c]pyrimidine-1,3-dione.
What is the SMILES notation for 2-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]-4a,5,6,7-tetrahydro-4H-pyrrolo[1,2-c]pyrimidine-1,3-dione?
The canonical SMILES for 2-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]-4a,5,6,7-tetrahydro-4H-pyrrolo[1,2-c]pyrimidine-1,3-dione is O=C1CC2CCCN2C(=O)N1CCCN1CCC(c2noc3cc(F)ccc23)CC1.
What is the InChIKey of 2-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]-4a,5,6,7-tetrahydro-4H-pyrrolo[1,2-c]pyrimidine-1,3-dione?
The InChIKey is GPIYAMFZJNRLBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN4O3/c23-16-4-5-18-19(13-16)30-24-21(18)15-6-11-25(12-7-15)8-2-10-27-20(28)14-17-3-1-9-26(17)22(27)29/h4-5,13,15,17H,1-3,6-12,14H2.
What are the key properties of 2-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]-4a,5,6,7-tetrahydro-4H-pyrrolo[1,2-c]pyrimidine-1,3-dione?
2-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]-4a,5,6,7-tetrahydro-4H-pyrrolo[1,2-c]pyrimidine-1,3-dione has a molecular weight of 414.48 g/mol, XLogP of 3.35, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]-4a,5,6,7-tetrahydro-4H-pyrrolo[1,2-c]pyrimidine-1,3-dione is sourced from PubChem (CID 168985992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).