4-(4-fluorophenyl)-2-piperidin-1-yl-6,7,8,9-tetrahydro-5H-pyrimido[5,4-c]azepine;hydrochloride

C19H24ClFN4 — CID 67367537

IUPAC4-(4-fluorophenyl)-2-piperidin-1-yl-6,7,8,9-tetrahydro-5H-pyrimido[5,4-c]azepine;hydrochloride
SMILESCl.Fc1ccc(-c2nc(N3CCCCC3)nc3c2CNCCC3)cc1
InChIInChI=1S/C19H23FN4.ClH/c20-15-8-6-14(7-9-15)18-16-13-21-10-4-5-17(16)22-19(23-18)24-11-2-1-3-12-24;/h6-9,21H,1-5,10-13H2;1H
InChIKeyFMBPIPPXIZLAFA-UHFFFAOYSA-N
MW362.88 g/mol
LogP3.73
Rot. Bonds2

About 4-(4-fluorophenyl)-2-piperidin-1-yl-6,7,8,9-tetrahydro-5H-pyrimido[5,4-c]azepine;hydrochloride

4-(4-fluorophenyl)-2-piperidin-1-yl-6,7,8,9-tetrahydro-5H-pyrimido[5,4-c]azepine;hydrochloride (PubChem CID 67367537) has the molecular formula C19H24ClFN4 and a molecular weight of 362.88 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-2-piperidin-1-yl-6,7,8,9-tetrahydro-5H-pyrimido[5,4-c]azepine;hydrochloride.

Molecular Properties

Compound Name4-(4-fluorophenyl)-2-piperidin-1-yl-6,7,8,9-tetrahydro-5H-pyrimido[5,4-c]azepine;hydrochloride
PubChem CID67367537
Molecular FormulaC19H24ClFN4
Molecular Weight362.88 g/mol
Exact Mass362.17
IUPAC Name4-(4-fluorophenyl)-2-piperidin-1-yl-6,7,8,9-tetrahydro-5H-pyrimido[5,4-c]azepine;hydrochloride
SMILESCl.Fc1ccc(-c2nc(N3CCCCC3)nc3c2CNCCC3)cc1
InChIInChI=1S/C19H23FN4.ClH/c20-15-8-6-14(7-9-15)18-16-13-21-10-4-5-17(16)22-19(23-18)24-11-2-1-3-12-24;/h6-9,21H,1-5,10-13H2;1H
InChIKeyFMBPIPPXIZLAFA-UHFFFAOYSA-N
XLogP3.73
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.88
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-2-piperidin-1-yl-6,7,8,9-tetrahydro-5H-pyrimido[5,4-c]azepine;hydrochloride?
The IUPAC name of 4-(4-fluorophenyl)-2-piperidin-1-yl-6,7,8,9-tetrahydro-5H-pyrimido[5,4-c]azepine;hydrochloride (CID 67367537) is 4-(4-fluorophenyl)-2-piperidin-1-yl-6,7,8,9-tetrahydro-5H-pyrimido[5,4-c]azepine;hydrochloride.
What is the SMILES notation for 4-(4-fluorophenyl)-2-piperidin-1-yl-6,7,8,9-tetrahydro-5H-pyrimido[5,4-c]azepine;hydrochloride?
The canonical SMILES for 4-(4-fluorophenyl)-2-piperidin-1-yl-6,7,8,9-tetrahydro-5H-pyrimido[5,4-c]azepine;hydrochloride is Cl.Fc1ccc(-c2nc(N3CCCCC3)nc3c2CNCCC3)cc1.
What is the InChIKey of 4-(4-fluorophenyl)-2-piperidin-1-yl-6,7,8,9-tetrahydro-5H-pyrimido[5,4-c]azepine;hydrochloride?
The InChIKey is FMBPIPPXIZLAFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN4.ClH/c20-15-8-6-14(7-9-15)18-16-13-21-10-4-5-17(16)22-19(23-18)24-11-2-1-3-12-24;/h6-9,21H,1-5,10-13H2;1H.
What are the key properties of 4-(4-fluorophenyl)-2-piperidin-1-yl-6,7,8,9-tetrahydro-5H-pyrimido[5,4-c]azepine;hydrochloride?
4-(4-fluorophenyl)-2-piperidin-1-yl-6,7,8,9-tetrahydro-5H-pyrimido[5,4-c]azepine;hydrochloride has a molecular weight of 362.88 g/mol, XLogP of 3.73, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-2-piperidin-1-yl-6,7,8,9-tetrahydro-5H-pyrimido[5,4-c]azepine;hydrochloride is sourced from PubChem (CID 67367537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).