3-(4-fluorophenyl)-N-[3-fluoro-2-[2-[(6R)-2-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]phenyl]-3-(3-methoxycyclobutyl)propanamide

C29H37F2N3O2S — CID 144917382

About 3-(4-fluorophenyl)-N-[3-fluoro-2-[2-[(6R)-2-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]phenyl]-3-(3-methoxycyclobutyl)propanamide

3-(4-fluorophenyl)-N-[3-fluoro-2-[2-[(6R)-2-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]phenyl]-3-(3-methoxycyclobutyl)propanamide (PubChem CID 144917382) has the molecular formula C29H37F2N3O2S and a molecular weight of 529.70 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-N-[3-fluoro-2-[2-[(6R)-2-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]phenyl]-3-(3-methoxycyclobutyl)propanamide.

Molecular Properties

• Compound Name: 3-(4-fluorophenyl)-N-[3-fluoro-2-[2-[(6R)-2-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]phenyl]-3-(3-methoxycyclobutyl)propanamide
• PubChem CID: 144917382
• Molecular Formula: C29H37F2N3O2S
• Molecular Weight: 529.70 g/mol
• Exact Mass: 529.26
• IUPAC Name: 3-(4-fluorophenyl)-N-[3-fluoro-2-[2-[(6R)-2-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]phenyl]-3-(3-methoxycyclobutyl)propanamide
• SMILES: COC1CC(C(CC(=O)Nc2cccc(F)c2CCC2CN[C@@H]3CCCSN2C3)c2ccc(F)cc2)C1
• InChI: InChI=1S/C29H37F2N3O2S/c1-36-24-14-20(15-24)26(19-7-9-21(30)10-8-19)16-29(35)33-28-6-2-5-27(31)25(28)12-11-23-17-32-22-4-3-13-37-34(23)18-22/h2,5-10,20,22-24,26,32H,3-4,11-18H2,1H3,(H,33,35)/t20?,22-,23?,24?,26?/m1/s1
• InChIKey: DPHPAKFTCQFEEZ-IGEATWBNSA-N
• XLogP: 5.52
• TPSA: 53.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.70
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-N-[3-fluoro-2-[2-[(6R)-2-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]phenyl]-3-(3-methoxycyclobutyl)propanamide?

The IUPAC name of 3-(4-fluorophenyl)-N-[3-fluoro-2-[2-[(6R)-2-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]phenyl]-3-(3-methoxycyclobutyl)propanamide (CID 144917382) is 3-(4-fluorophenyl)-N-[3-fluoro-2-[2-[(6R)-2-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]phenyl]-3-(3-methoxycyclobutyl)propanamide.

What is the SMILES notation for 3-(4-fluorophenyl)-N-[3-fluoro-2-[2-[(6R)-2-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]phenyl]-3-(3-methoxycyclobutyl)propanamide?

The canonical SMILES for 3-(4-fluorophenyl)-N-[3-fluoro-2-[2-[(6R)-2-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]phenyl]-3-(3-methoxycyclobutyl)propanamide is COC1CC(C(CC(=O)Nc2cccc(F)c2CCC2CN[C@@H]3CCCSN2C3)c2ccc(F)cc2)C1.

What is the InChIKey of 3-(4-fluorophenyl)-N-[3-fluoro-2-[2-[(6R)-2-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]phenyl]-3-(3-methoxycyclobutyl)propanamide?

The InChIKey is DPHPAKFTCQFEEZ-IGEATWBNSA-N. The full InChI is InChI=1S/C29H37F2N3O2S/c1-36-24-14-20(15-24)26(19-7-9-21(30)10-8-19)16-29(35)33-28-6-2-5-27(31)25(28)12-11-23-17-32-22-4-3-13-37-34(23)18-22/h2,5-10,20,22-24,26,32H,3-4,11-18H2,1H3,(H,33,35)/t20?,22-,23?,24?,26?/m1/s1.

What are the key properties of 3-(4-fluorophenyl)-N-[3-fluoro-2-[2-[(6R)-2-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]phenyl]-3-(3-methoxycyclobutyl)propanamide?

3-(4-fluorophenyl)-N-[3-fluoro-2-[2-[(6R)-2-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]phenyl]-3-(3-methoxycyclobutyl)propanamide has a molecular weight of 529.70 g/mol, XLogP of 5.52, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-fluorophenyl)-N-[3-fluoro-2-[2-[(6R)-2-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]phenyl]-3-(3-methoxycyclobutyl)propanamide is sourced from PubChem (CID 144917382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).