2-chloro-N-[3-[9-(4-fluorophenyl)-3,9-diazaspiro[5.5]undecane-3-carbonyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]benzamide

C34H37ClFN3O2 — CID 67546311

About 2-chloro-N-[3-[9-(4-fluorophenyl)-3,9-diazaspiro[5.5]undecane-3-carbonyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]benzamide

2-chloro-N-[3-[9-(4-fluorophenyl)-3,9-diazaspiro[5.5]undecane-3-carbonyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]benzamide (PubChem CID 67546311) has the molecular formula C34H37ClFN3O2 and a molecular weight of 574.14 g/mol. Its IUPAC name is 2-chloro-N-[3-[9-(4-fluorophenyl)-3,9-diazaspiro[5.5]undecane-3-carbonyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]benzamide.

Molecular Properties

• Compound Name: 2-chloro-N-[3-[9-(4-fluorophenyl)-3,9-diazaspiro[5.5]undecane-3-carbonyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]benzamide
• PubChem CID: 67546311
• Molecular Formula: C34H37ClFN3O2
• Molecular Weight: 574.14 g/mol
• Exact Mass: 573.26
• IUPAC Name: 2-chloro-N-[3-[9-(4-fluorophenyl)-3,9-diazaspiro[5.5]undecane-3-carbonyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]benzamide
• SMILES: O=C(NC1CCCCc2ccc(C(=O)N3CCC4(CC3)CCN(c3ccc(F)cc3)CC4)cc21)c1ccccc1Cl
• InChI: InChI=1S/C34H37ClFN3O2/c35-30-7-3-2-6-28(30)32(40)37-31-8-4-1-5-24-9-10-25(23-29(24)31)33(41)39-21-17-34(18-22-39)15-19-38(20-16-34)27-13-11-26(36)12-14-27/h2-3,6-7,9-14,23,31H,1,4-5,8,15-22H2,(H,37,40)
• InChIKey: WHBWEBMIYVWWLZ-UHFFFAOYSA-N
• XLogP: 7.20
• TPSA: 52.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.14
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3-[9-(4-fluorophenyl)-3,9-diazaspiro[5.5]undecane-3-carbonyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]benzamide?

The IUPAC name of 2-chloro-N-[3-[9-(4-fluorophenyl)-3,9-diazaspiro[5.5]undecane-3-carbonyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]benzamide (CID 67546311) is 2-chloro-N-[3-[9-(4-fluorophenyl)-3,9-diazaspiro[5.5]undecane-3-carbonyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]benzamide.

What is the SMILES notation for 2-chloro-N-[3-[9-(4-fluorophenyl)-3,9-diazaspiro[5.5]undecane-3-carbonyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]benzamide?

The canonical SMILES for 2-chloro-N-[3-[9-(4-fluorophenyl)-3,9-diazaspiro[5.5]undecane-3-carbonyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]benzamide is O=C(NC1CCCCc2ccc(C(=O)N3CCC4(CC3)CCN(c3ccc(F)cc3)CC4)cc21)c1ccccc1Cl.

What is the InChIKey of 2-chloro-N-[3-[9-(4-fluorophenyl)-3,9-diazaspiro[5.5]undecane-3-carbonyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]benzamide?

The InChIKey is WHBWEBMIYVWWLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37ClFN3O2/c35-30-7-3-2-6-28(30)32(40)37-31-8-4-1-5-24-9-10-25(23-29(24)31)33(41)39-21-17-34(18-22-39)15-19-38(20-16-34)27-13-11-26(36)12-14-27/h2-3,6-7,9-14,23,31H,1,4-5,8,15-22H2,(H,37,40).

What are the key properties of 2-chloro-N-[3-[9-(4-fluorophenyl)-3,9-diazaspiro[5.5]undecane-3-carbonyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]benzamide?

2-chloro-N-[3-[9-(4-fluorophenyl)-3,9-diazaspiro[5.5]undecane-3-carbonyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]benzamide has a molecular weight of 574.14 g/mol, XLogP of 7.20, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[3-[9-(4-fluorophenyl)-3,9-diazaspiro[5.5]undecane-3-carbonyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]benzamide is sourced from PubChem (CID 67546311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).