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2-[(4-fluorocyclohexa-2,4-dien-1-yl)methyl]-4-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine

C19H25FN4 — CID 145481605

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-[(4-fluorocyclohexa-2,4-dien-1-yl)methyl]-4-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine
SMILESFC1=CCC(Cc2nc3c(c(N4CCCC4)n2)CCNCC3)C=C1
InChIInChI=1S/C19H25FN4/c20-15-5-3-14(4-6-15)13-18-22-17-8-10-21-9-7-16(17)19(23-18)24-11-1-2-12-24/h3,5-6,14,21H,1-2,4,7-13H2
InChIKeyIJPFSVWNOLLRCE-UHFFFAOYSA-N
MW328.44 g/mol
LogP2.74
Rot. Bonds3

About 2-[(4-fluorocyclohexa-2,4-dien-1-yl)methyl]-4-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine

2-[(4-fluorocyclohexa-2,4-dien-1-yl)methyl]-4-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine (PubChem CID 145481605) has the molecular formula C19H25FN4 and a molecular weight of 328.44 g/mol. Its IUPAC name is 2-[(4-fluorocyclohexa-2,4-dien-1-yl)methyl]-4-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine.

Molecular Properties

Compound Name2-[(4-fluorocyclohexa-2,4-dien-1-yl)methyl]-4-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine
PubChem CID145481605
Molecular FormulaC19H25FN4
Molecular Weight328.44 g/mol
Exact Mass328.21
IUPAC Name2-[(4-fluorocyclohexa-2,4-dien-1-yl)methyl]-4-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine
SMILESFC1=CCC(Cc2nc3c(c(N4CCCC4)n2)CCNCC3)C=C1
InChIInChI=1S/C19H25FN4/c20-15-5-3-14(4-6-15)13-18-22-17-8-10-21-9-7-16(17)19(23-18)24-11-1-2-12-24/h3,5-6,14,21H,1-2,4,7-13H2
InChIKeyIJPFSVWNOLLRCE-UHFFFAOYSA-N
XLogP2.74
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.44
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(4-fluorocyclohexa-2,4-dien-1-yl)methyl]-4-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorocyclohexa-2,4-dien-1-yl)methyl]-4-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine?
The IUPAC name of 2-[(4-fluorocyclohexa-2,4-dien-1-yl)methyl]-4-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine (CID 145481605) is 2-[(4-fluorocyclohexa-2,4-dien-1-yl)methyl]-4-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine.
What is the SMILES notation for 2-[(4-fluorocyclohexa-2,4-dien-1-yl)methyl]-4-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine?
The canonical SMILES for 2-[(4-fluorocyclohexa-2,4-dien-1-yl)methyl]-4-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine is FC1=CCC(Cc2nc3c(c(N4CCCC4)n2)CCNCC3)C=C1.
What is the InChIKey of 2-[(4-fluorocyclohexa-2,4-dien-1-yl)methyl]-4-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine?
The InChIKey is IJPFSVWNOLLRCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25FN4/c20-15-5-3-14(4-6-15)13-18-22-17-8-10-21-9-7-16(17)19(23-18)24-11-1-2-12-24/h3,5-6,14,21H,1-2,4,7-13H2.
What are the key properties of 2-[(4-fluorocyclohexa-2,4-dien-1-yl)methyl]-4-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine?
2-[(4-fluorocyclohexa-2,4-dien-1-yl)methyl]-4-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine has a molecular weight of 328.44 g/mol, XLogP of 2.74, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorocyclohexa-2,4-dien-1-yl)methyl]-4-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine is sourced from PubChem (CID 145481605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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