8-[4-(3-phenylpropyl)piperazin-1-yl]-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepine;dihydrochloride

C21H30Cl2N4O — CID 67279790

IUPAC8-[4-(3-phenylpropyl)piperazin-1-yl]-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepine;dihydrochloride
SMILESCl.Cl.c1ccc(CCCN2CCN(c3ccc4c(n3)OCCNC4)CC2)cc1
InChIInChI=1S/C21H28N4O.2ClH/c1-2-5-18(6-3-1)7-4-11-24-12-14-25(15-13-24)20-9-8-19-17-22-10-16-26-21(19)23-20;;/h1-3,5-6,8-9,22H,4,7,10-17H2;2*1H
InChIKeyLIZIWFIXDUNFCB-UHFFFAOYSA-N
MW425.40 g/mol
LogP3.16
Rot. Bonds5

About 8-[4-(3-phenylpropyl)piperazin-1-yl]-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepine;dihydrochloride

8-[4-(3-phenylpropyl)piperazin-1-yl]-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepine;dihydrochloride (PubChem CID 67279790) has the molecular formula C21H30Cl2N4O and a molecular weight of 425.40 g/mol. Its IUPAC name is 8-[4-(3-phenylpropyl)piperazin-1-yl]-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepine;dihydrochloride.

Molecular Properties

Compound Name8-[4-(3-phenylpropyl)piperazin-1-yl]-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepine;dihydrochloride
PubChem CID67279790
Molecular FormulaC21H30Cl2N4O
Molecular Weight425.40 g/mol
Exact Mass424.18
IUPAC Name8-[4-(3-phenylpropyl)piperazin-1-yl]-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepine;dihydrochloride
SMILESCl.Cl.c1ccc(CCCN2CCN(c3ccc4c(n3)OCCNC4)CC2)cc1
InChIInChI=1S/C21H28N4O.2ClH/c1-2-5-18(6-3-1)7-4-11-24-12-14-25(15-13-24)20-9-8-19-17-22-10-16-26-21(19)23-20;;/h1-3,5-6,8-9,22H,4,7,10-17H2;2*1H
InChIKeyLIZIWFIXDUNFCB-UHFFFAOYSA-N
XLogP3.16
TPSA40.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.40
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-[4-(3-phenylpropyl)piperazin-1-yl]-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepine;dihydrochloride?
The IUPAC name of 8-[4-(3-phenylpropyl)piperazin-1-yl]-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepine;dihydrochloride (CID 67279790) is 8-[4-(3-phenylpropyl)piperazin-1-yl]-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepine;dihydrochloride.
What is the SMILES notation for 8-[4-(3-phenylpropyl)piperazin-1-yl]-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepine;dihydrochloride?
The canonical SMILES for 8-[4-(3-phenylpropyl)piperazin-1-yl]-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepine;dihydrochloride is Cl.Cl.c1ccc(CCCN2CCN(c3ccc4c(n3)OCCNC4)CC2)cc1.
What is the InChIKey of 8-[4-(3-phenylpropyl)piperazin-1-yl]-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepine;dihydrochloride?
The InChIKey is LIZIWFIXDUNFCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O.2ClH/c1-2-5-18(6-3-1)7-4-11-24-12-14-25(15-13-24)20-9-8-19-17-22-10-16-26-21(19)23-20;;/h1-3,5-6,8-9,22H,4,7,10-17H2;2*1H.
What are the key properties of 8-[4-(3-phenylpropyl)piperazin-1-yl]-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepine;dihydrochloride?
8-[4-(3-phenylpropyl)piperazin-1-yl]-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepine;dihydrochloride has a molecular weight of 425.40 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-(3-phenylpropyl)piperazin-1-yl]-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepine;dihydrochloride is sourced from PubChem (CID 67279790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).