[2-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-phenylmethanone

C28H30FN3O2 — CID 11798170

IUPAC[2-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1CC(CCCN2CCN(c3ccc(F)cc3)CC2)Oc2ccccc21
InChIInChI=1S/C28H30FN3O2/c29-23-12-14-24(15-13-23)31-19-17-30(18-20-31)16-6-9-25-21-32(26-10-4-5-11-27(26)34-25)28(33)22-7-2-1-3-8-22/h1-5,7-8,10-15,25H,6,9,16-21H2
InChIKeyTWCRYFHWLRQCMK-UHFFFAOYSA-N
MW459.57 g/mol
LogP4.84
Rot. Bonds6

About [2-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-phenylmethanone

[2-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-phenylmethanone (PubChem CID 11798170) has the molecular formula C28H30FN3O2 and a molecular weight of 459.57 g/mol. Its IUPAC name is [2-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-phenylmethanone.

Molecular Properties

Compound Name[2-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-phenylmethanone
PubChem CID11798170
Molecular FormulaC28H30FN3O2
Molecular Weight459.57 g/mol
Exact Mass459.23
IUPAC Name[2-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1CC(CCCN2CCN(c3ccc(F)cc3)CC2)Oc2ccccc21
InChIInChI=1S/C28H30FN3O2/c29-23-12-14-24(15-13-23)31-19-17-30(18-20-31)16-6-9-25-21-32(26-10-4-5-11-27(26)34-25)28(33)22-7-2-1-3-8-22/h1-5,7-8,10-15,25H,6,9,16-21H2
InChIKeyTWCRYFHWLRQCMK-UHFFFAOYSA-N
XLogP4.84
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.57
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [2-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-phenylmethanone with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of [2-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-phenylmethanone?
The IUPAC name of [2-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-phenylmethanone (CID 11798170) is [2-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-phenylmethanone.
What is the SMILES notation for [2-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-phenylmethanone?
The canonical SMILES for [2-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-phenylmethanone is O=C(c1ccccc1)N1CC(CCCN2CCN(c3ccc(F)cc3)CC2)Oc2ccccc21.
What is the InChIKey of [2-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-phenylmethanone?
The InChIKey is TWCRYFHWLRQCMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN3O2/c29-23-12-14-24(15-13-23)31-19-17-30(18-20-31)16-6-9-25-21-32(26-10-4-5-11-27(26)34-25)28(33)22-7-2-1-3-8-22/h1-5,7-8,10-15,25H,6,9,16-21H2.
What are the key properties of [2-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-phenylmethanone?
[2-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-phenylmethanone has a molecular weight of 459.57 g/mol, XLogP of 4.84, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-phenylmethanone is sourced from PubChem (CID 11798170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).