2-benzyl-4-(3-fluoropyrrolidin-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine

C19H23FN4 — CID 59312263

IUPAC2-benzyl-4-(3-fluoropyrrolidin-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine
SMILESFC1CCN(c2nc(Cc3ccccc3)nc3c2CCNCC3)C1
InChIInChI=1S/C19H23FN4/c20-15-8-11-24(13-15)19-16-6-9-21-10-7-17(16)22-18(23-19)12-14-4-2-1-3-5-14/h1-5,15,21H,6-13H2
InChIKeyVVGLDQBHCHDSDD-UHFFFAOYSA-N
MW326.42 g/mol
LogP2.30
Rot. Bonds3

About 2-benzyl-4-(3-fluoropyrrolidin-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine

2-benzyl-4-(3-fluoropyrrolidin-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine (PubChem CID 59312263) has the molecular formula C19H23FN4 and a molecular weight of 326.42 g/mol. Its IUPAC name is 2-benzyl-4-(3-fluoropyrrolidin-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine.

Molecular Properties

Compound Name2-benzyl-4-(3-fluoropyrrolidin-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine
PubChem CID59312263
Molecular FormulaC19H23FN4
Molecular Weight326.42 g/mol
Exact Mass326.19
IUPAC Name2-benzyl-4-(3-fluoropyrrolidin-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine
SMILESFC1CCN(c2nc(Cc3ccccc3)nc3c2CCNCC3)C1
InChIInChI=1S/C19H23FN4/c20-15-8-11-24(13-15)19-16-6-9-21-10-7-17(16)22-18(23-19)12-14-4-2-1-3-5-14/h1-5,15,21H,6-13H2
InChIKeyVVGLDQBHCHDSDD-UHFFFAOYSA-N
XLogP2.30
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-4-(3-fluoropyrrolidin-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine?
The IUPAC name of 2-benzyl-4-(3-fluoropyrrolidin-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine (CID 59312263) is 2-benzyl-4-(3-fluoropyrrolidin-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine.
What is the SMILES notation for 2-benzyl-4-(3-fluoropyrrolidin-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine?
The canonical SMILES for 2-benzyl-4-(3-fluoropyrrolidin-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine is FC1CCN(c2nc(Cc3ccccc3)nc3c2CCNCC3)C1.
What is the InChIKey of 2-benzyl-4-(3-fluoropyrrolidin-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine?
The InChIKey is VVGLDQBHCHDSDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN4/c20-15-8-11-24(13-15)19-16-6-9-21-10-7-17(16)22-18(23-19)12-14-4-2-1-3-5-14/h1-5,15,21H,6-13H2.
What are the key properties of 2-benzyl-4-(3-fluoropyrrolidin-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine?
2-benzyl-4-(3-fluoropyrrolidin-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine has a molecular weight of 326.42 g/mol, XLogP of 2.30, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4-(3-fluoropyrrolidin-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine is sourced from PubChem (CID 59312263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).