(4S)-12-ethyl-5-[3-(4-fluoro-N-methylanilino)propanoyl]-4-(2-methylpropyl)-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one

C31H44FN3O3 — CID 133077952

About (4S)-12-ethyl-5-[3-(4-fluoro-N-methylanilino)propanoyl]-4-(2-methylpropyl)-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one

(4S)-12-ethyl-5-[3-(4-fluoro-N-methylanilino)propanoyl]-4-(2-methylpropyl)-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one (PubChem CID 133077952) has the molecular formula C31H44FN3O3 and a molecular weight of 525.71 g/mol. Its IUPAC name is (4S)-12-ethyl-5-[3-(4-fluoro-N-methylanilino)propanoyl]-4-(2-methylpropyl)-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one.

Molecular Properties

• Compound Name: (4S)-12-ethyl-5-[3-(4-fluoro-N-methylanilino)propanoyl]-4-(2-methylpropyl)-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one
• PubChem CID: 133077952
• Molecular Formula: C31H44FN3O3
• Molecular Weight: 525.71 g/mol
• Exact Mass: 525.34
• IUPAC Name: (4S)-12-ethyl-5-[3-(4-fluoro-N-methylanilino)propanoyl]-4-(2-methylpropyl)-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one
• SMILES: CCN1CCCCCCN(C(=O)CCN(C)c2ccc(F)cc2)[C@@H](CC(C)C)COc2ccccc2C1=O
• InChI: InChI=1S/C31H44FN3O3/c1-5-34-19-10-6-7-11-20-35(30(36)18-21-33(4)26-16-14-25(32)15-17-26)27(22-24(2)3)23-38-29-13-9-8-12-28(29)31(34)37/h8-9,12-17,24,27H,5-7,10-11,18-23H2,1-4H3/t27-/m0/s1
• InChIKey: WGHAGBVGCQBJFC-MHZLTWQESA-N
• XLogP: 6.01
• TPSA: 53.09 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.71
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (4S)-12-ethyl-5-[3-(4-fluoro-N-methylanilino)propanoyl]-4-(2-methylpropyl)-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one?

The IUPAC name of (4S)-12-ethyl-5-[3-(4-fluoro-N-methylanilino)propanoyl]-4-(2-methylpropyl)-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one (CID 133077952) is (4S)-12-ethyl-5-[3-(4-fluoro-N-methylanilino)propanoyl]-4-(2-methylpropyl)-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one.

What is the SMILES notation for (4S)-12-ethyl-5-[3-(4-fluoro-N-methylanilino)propanoyl]-4-(2-methylpropyl)-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one?

The canonical SMILES for (4S)-12-ethyl-5-[3-(4-fluoro-N-methylanilino)propanoyl]-4-(2-methylpropyl)-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one is CCN1CCCCCCN(C(=O)CCN(C)c2ccc(F)cc2)[C@@H](CC(C)C)COc2ccccc2C1=O.

What is the InChIKey of (4S)-12-ethyl-5-[3-(4-fluoro-N-methylanilino)propanoyl]-4-(2-methylpropyl)-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one?

The InChIKey is WGHAGBVGCQBJFC-MHZLTWQESA-N. The full InChI is InChI=1S/C31H44FN3O3/c1-5-34-19-10-6-7-11-20-35(30(36)18-21-33(4)26-16-14-25(32)15-17-26)27(22-24(2)3)23-38-29-13-9-8-12-28(29)31(34)37/h8-9,12-17,24,27H,5-7,10-11,18-23H2,1-4H3/t27-/m0/s1.

What are the key properties of (4S)-12-ethyl-5-[3-(4-fluoro-N-methylanilino)propanoyl]-4-(2-methylpropyl)-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one?

(4S)-12-ethyl-5-[3-(4-fluoro-N-methylanilino)propanoyl]-4-(2-methylpropyl)-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one has a molecular weight of 525.71 g/mol, XLogP of 6.01, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-12-ethyl-5-[3-(4-fluoro-N-methylanilino)propanoyl]-4-(2-methylpropyl)-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one is sourced from PubChem (CID 133077952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).