4-(4-fluorophenyl)-2-propan-2-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine;hydrochloride

C17H21ClFN3 — CID 66616388

IUPAC4-(4-fluorophenyl)-2-propan-2-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine;hydrochloride
SMILESCC(C)c1nc2c(c(-c3ccc(F)cc3)n1)CCNCC2.Cl
InChIInChI=1S/C17H20FN3.ClH/c1-11(2)17-20-15-8-10-19-9-7-14(15)16(21-17)12-3-5-13(18)6-4-12;/h3-6,11,19H,7-10H2,1-2H3;1H
InChIKeyZYNZTCJIOCPGGJ-UHFFFAOYSA-N
MW321.83 g/mol
LogP3.52
Rot. Bonds2

About 4-(4-fluorophenyl)-2-propan-2-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine;hydrochloride

4-(4-fluorophenyl)-2-propan-2-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine;hydrochloride (PubChem CID 66616388) has the molecular formula C17H21ClFN3 and a molecular weight of 321.83 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-2-propan-2-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine;hydrochloride.

Molecular Properties

Compound Name4-(4-fluorophenyl)-2-propan-2-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine;hydrochloride
PubChem CID66616388
Molecular FormulaC17H21ClFN3
Molecular Weight321.83 g/mol
Exact Mass321.14
IUPAC Name4-(4-fluorophenyl)-2-propan-2-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine;hydrochloride
SMILESCC(C)c1nc2c(c(-c3ccc(F)cc3)n1)CCNCC2.Cl
InChIInChI=1S/C17H20FN3.ClH/c1-11(2)17-20-15-8-10-19-9-7-14(15)16(21-17)12-3-5-13(18)6-4-12;/h3-6,11,19H,7-10H2,1-2H3;1H
InChIKeyZYNZTCJIOCPGGJ-UHFFFAOYSA-N
XLogP3.52
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.83
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-2-propan-2-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine;hydrochloride?
The IUPAC name of 4-(4-fluorophenyl)-2-propan-2-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine;hydrochloride (CID 66616388) is 4-(4-fluorophenyl)-2-propan-2-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine;hydrochloride.
What is the SMILES notation for 4-(4-fluorophenyl)-2-propan-2-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine;hydrochloride?
The canonical SMILES for 4-(4-fluorophenyl)-2-propan-2-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine;hydrochloride is CC(C)c1nc2c(c(-c3ccc(F)cc3)n1)CCNCC2.Cl.
What is the InChIKey of 4-(4-fluorophenyl)-2-propan-2-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine;hydrochloride?
The InChIKey is ZYNZTCJIOCPGGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN3.ClH/c1-11(2)17-20-15-8-10-19-9-7-14(15)16(21-17)12-3-5-13(18)6-4-12;/h3-6,11,19H,7-10H2,1-2H3;1H.
What are the key properties of 4-(4-fluorophenyl)-2-propan-2-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine;hydrochloride?
4-(4-fluorophenyl)-2-propan-2-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine;hydrochloride has a molecular weight of 321.83 g/mol, XLogP of 3.52, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-2-propan-2-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine;hydrochloride is sourced from PubChem (CID 66616388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).