N-[4-[7-(3-chloro-2-methylphenyl)-3,8,9,10-tetrahydrocyclohepta[e]indol-6-yl]phenyl]-1-(3-fluoropropyl)azetidin-3-amine

C32H33ClFN3 — CID 171065485

About N-[4-[7-(3-chloro-2-methylphenyl)-3,8,9,10-tetrahydrocyclohepta[e]indol-6-yl]phenyl]-1-(3-fluoropropyl)azetidin-3-amine

N-[4-[7-(3-chloro-2-methylphenyl)-3,8,9,10-tetrahydrocyclohepta[e]indol-6-yl]phenyl]-1-(3-fluoropropyl)azetidin-3-amine (PubChem CID 171065485) has the molecular formula C32H33ClFN3 and a molecular weight of 514.09 g/mol. Its IUPAC name is N-[4-[7-(3-chloro-2-methylphenyl)-3,8,9,10-tetrahydrocyclohepta[e]indol-6-yl]phenyl]-1-(3-fluoropropyl)azetidin-3-amine.

Molecular Properties

• Compound Name: N-[4-[7-(3-chloro-2-methylphenyl)-3,8,9,10-tetrahydrocyclohepta[e]indol-6-yl]phenyl]-1-(3-fluoropropyl)azetidin-3-amine
• PubChem CID: 171065485
• Molecular Formula: C32H33ClFN3
• Molecular Weight: 514.09 g/mol
• Exact Mass: 513.23
• IUPAC Name: N-[4-[7-(3-chloro-2-methylphenyl)-3,8,9,10-tetrahydrocyclohepta[e]indol-6-yl]phenyl]-1-(3-fluoropropyl)azetidin-3-amine
• SMILES: Cc1c(Cl)cccc1C1=C(c2ccc(NC3CN(CCCF)C3)cc2)c2ccc3[nH]ccc3c2CCC1
• InChI: InChI=1S/C32H33ClFN3/c1-21-25(5-3-8-30(21)33)28-7-2-6-26-27-15-17-35-31(27)14-13-29(26)32(28)22-9-11-23(12-10-22)36-24-19-37(20-24)18-4-16-34/h3,5,8-15,17,24,35-36H,2,4,6-7,16,18-20H2,1H3
• InChIKey: ZBNZYRVUPGHTRI-UHFFFAOYSA-N
• XLogP: 7.88
• TPSA: 31.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.09
LogP ≤ 5	7.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[7-(3-chloro-2-methylphenyl)-3,8,9,10-tetrahydrocyclohepta[e]indol-6-yl]phenyl]-1-(3-fluoropropyl)azetidin-3-amine?

The IUPAC name of N-[4-[7-(3-chloro-2-methylphenyl)-3,8,9,10-tetrahydrocyclohepta[e]indol-6-yl]phenyl]-1-(3-fluoropropyl)azetidin-3-amine (CID 171065485) is N-[4-[7-(3-chloro-2-methylphenyl)-3,8,9,10-tetrahydrocyclohepta[e]indol-6-yl]phenyl]-1-(3-fluoropropyl)azetidin-3-amine.

What is the SMILES notation for N-[4-[7-(3-chloro-2-methylphenyl)-3,8,9,10-tetrahydrocyclohepta[e]indol-6-yl]phenyl]-1-(3-fluoropropyl)azetidin-3-amine?

The canonical SMILES for N-[4-[7-(3-chloro-2-methylphenyl)-3,8,9,10-tetrahydrocyclohepta[e]indol-6-yl]phenyl]-1-(3-fluoropropyl)azetidin-3-amine is Cc1c(Cl)cccc1C1=C(c2ccc(NC3CN(CCCF)C3)cc2)c2ccc3[nH]ccc3c2CCC1.

What is the InChIKey of N-[4-[7-(3-chloro-2-methylphenyl)-3,8,9,10-tetrahydrocyclohepta[e]indol-6-yl]phenyl]-1-(3-fluoropropyl)azetidin-3-amine?

The InChIKey is ZBNZYRVUPGHTRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33ClFN3/c1-21-25(5-3-8-30(21)33)28-7-2-6-26-27-15-17-35-31(27)14-13-29(26)32(28)22-9-11-23(12-10-22)36-24-19-37(20-24)18-4-16-34/h3,5,8-15,17,24,35-36H,2,4,6-7,16,18-20H2,1H3.

What are the key properties of N-[4-[7-(3-chloro-2-methylphenyl)-3,8,9,10-tetrahydrocyclohepta[e]indol-6-yl]phenyl]-1-(3-fluoropropyl)azetidin-3-amine?

N-[4-[7-(3-chloro-2-methylphenyl)-3,8,9,10-tetrahydrocyclohepta[e]indol-6-yl]phenyl]-1-(3-fluoropropyl)azetidin-3-amine has a molecular weight of 514.09 g/mol, XLogP of 7.88, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[7-(3-chloro-2-methylphenyl)-3,8,9,10-tetrahydrocyclohepta[e]indol-6-yl]phenyl]-1-(3-fluoropropyl)azetidin-3-amine is sourced from PubChem (CID 171065485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).