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

C29H37F2N3O2S — CID 138547207

IUPAC3-(4-fluorophenyl)-N-[3-fluoro-2-[2-[(6R)-2-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]phenyl]-3-(oxan-2-yl)propanamide
SMILESO=C(CC(c1ccc(F)cc1)C1CCCCO1)Nc1cccc(F)c1CCC1CN[C@@H]2CCCSN1C2
InChIInChI=1S/C29H37F2N3O2S/c30-21-11-9-20(10-12-21)25(28-8-1-2-15-36-28)17-29(35)33-27-7-3-6-26(31)24(27)14-13-23-18-32-22-5-4-16-37-34(23)19-22/h3,6-7,9-12,22-23,25,28,32H,1-2,4-5,8,13-19H2,(H,33,35)/t22-,23?,25?,28?/m1/s1
InChIKeyZORMJVFUENIPQI-ZGYBPFETSA-N
MW529.70 g/mol
LogP5.66
Rot. Bonds8

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

3-(4-fluorophenyl)-N-[3-fluoro-2-[2-[(6R)-2-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]phenyl]-3-(oxan-2-yl)propanamide (PubChem CID 138547207) 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-(oxan-2-yl)propanamide.

Molecular Properties

Compound Name3-(4-fluorophenyl)-N-[3-fluoro-2-[2-[(6R)-2-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]phenyl]-3-(oxan-2-yl)propanamide
PubChem CID138547207
Molecular FormulaC29H37F2N3O2S
Molecular Weight529.70 g/mol
Exact Mass529.26
IUPAC Name3-(4-fluorophenyl)-N-[3-fluoro-2-[2-[(6R)-2-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]phenyl]-3-(oxan-2-yl)propanamide
SMILESO=C(CC(c1ccc(F)cc1)C1CCCCO1)Nc1cccc(F)c1CCC1CN[C@@H]2CCCSN1C2
InChIInChI=1S/C29H37F2N3O2S/c30-21-11-9-20(10-12-21)25(28-8-1-2-15-36-28)17-29(35)33-27-7-3-6-26(31)24(27)14-13-23-18-32-22-5-4-16-37-34(23)19-22/h3,6-7,9-12,22-23,25,28,32H,1-2,4-5,8,13-19H2,(H,33,35)/t22-,23?,25?,28?/m1/s1
InChIKeyZORMJVFUENIPQI-ZGYBPFETSA-N
XLogP5.66
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.70
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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-(oxan-2-yl)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-(oxan-2-yl)propanamide (CID 138547207) is 3-(4-fluorophenyl)-N-[3-fluoro-2-[2-[(6R)-2-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]phenyl]-3-(oxan-2-yl)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-(oxan-2-yl)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-(oxan-2-yl)propanamide is O=C(CC(c1ccc(F)cc1)C1CCCCO1)Nc1cccc(F)c1CCC1CN[C@@H]2CCCSN1C2.
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-(oxan-2-yl)propanamide?
The InChIKey is ZORMJVFUENIPQI-ZGYBPFETSA-N. The full InChI is InChI=1S/C29H37F2N3O2S/c30-21-11-9-20(10-12-21)25(28-8-1-2-15-36-28)17-29(35)33-27-7-3-6-26(31)24(27)14-13-23-18-32-22-5-4-16-37-34(23)19-22/h3,6-7,9-12,22-23,25,28,32H,1-2,4-5,8,13-19H2,(H,33,35)/t22-,23?,25?,28?/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-(oxan-2-yl)propanamide?
3-(4-fluorophenyl)-N-[3-fluoro-2-[2-[(6R)-2-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]phenyl]-3-(oxan-2-yl)propanamide has a molecular weight of 529.70 g/mol, XLogP of 5.66, 8 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-(oxan-2-yl)propanamide is sourced from PubChem (CID 138547207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).