8-[3-[3-[3-(4-fluoropiperidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

C31H37FN2O2 — CID 155463976

IUPAC8-[3-[3-[3-(4-fluoropiperidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine
SMILESCc1c(OCCCN2CCC(F)CC2)cccc1-c1cccc(-c2ccc3c(c2)OCCNC3)c1C
InChIInChI=1S/C31H37FN2O2/c1-22-27(24-10-11-25-21-33-14-19-36-31(25)20-24)6-3-7-28(22)29-8-4-9-30(23(29)2)35-18-5-15-34-16-12-26(32)13-17-34/h3-4,6-11,20,26,33H,5,12-19,21H2,1-2H3
InChIKeyYUMGUJFKYVUVOF-UHFFFAOYSA-N
MW488.65 g/mol
LogP6.32
Rot. Bonds7

About 8-[3-[3-[3-(4-fluoropiperidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

8-[3-[3-[3-(4-fluoropiperidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine (PubChem CID 155463976) has the molecular formula C31H37FN2O2 and a molecular weight of 488.65 g/mol. Its IUPAC name is 8-[3-[3-[3-(4-fluoropiperidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine.

Molecular Properties

Compound Name8-[3-[3-[3-(4-fluoropiperidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine
PubChem CID155463976
Molecular FormulaC31H37FN2O2
Molecular Weight488.65 g/mol
Exact Mass488.28
IUPAC Name8-[3-[3-[3-(4-fluoropiperidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine
SMILESCc1c(OCCCN2CCC(F)CC2)cccc1-c1cccc(-c2ccc3c(c2)OCCNC3)c1C
InChIInChI=1S/C31H37FN2O2/c1-22-27(24-10-11-25-21-33-14-19-36-31(25)20-24)6-3-7-28(22)29-8-4-9-30(23(29)2)35-18-5-15-34-16-12-26(32)13-17-34/h3-4,6-11,20,26,33H,5,12-19,21H2,1-2H3
InChIKeyYUMGUJFKYVUVOF-UHFFFAOYSA-N
XLogP6.32
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.65
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-[3-[3-[3-(4-fluoropiperidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine?
The IUPAC name of 8-[3-[3-[3-(4-fluoropiperidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine (CID 155463976) is 8-[3-[3-[3-(4-fluoropiperidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine.
What is the SMILES notation for 8-[3-[3-[3-(4-fluoropiperidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine?
The canonical SMILES for 8-[3-[3-[3-(4-fluoropiperidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine is Cc1c(OCCCN2CCC(F)CC2)cccc1-c1cccc(-c2ccc3c(c2)OCCNC3)c1C.
What is the InChIKey of 8-[3-[3-[3-(4-fluoropiperidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine?
The InChIKey is YUMGUJFKYVUVOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37FN2O2/c1-22-27(24-10-11-25-21-33-14-19-36-31(25)20-24)6-3-7-28(22)29-8-4-9-30(23(29)2)35-18-5-15-34-16-12-26(32)13-17-34/h3-4,6-11,20,26,33H,5,12-19,21H2,1-2H3.
What are the key properties of 8-[3-[3-[3-(4-fluoropiperidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine?
8-[3-[3-[3-(4-fluoropiperidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine has a molecular weight of 488.65 g/mol, XLogP of 6.32, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-[3-[3-(4-fluoropiperidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine is sourced from PubChem (CID 155463976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).