19-[(2S)-2-fluorocyclohexyl]-9-methyl-5-phenylmethoxy-8,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylic acid

C32H33FN2O3 — CID 16722899

About 19-[(2S)-2-fluorocyclohexyl]-9-methyl-5-phenylmethoxy-8,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylic acid

19-[(2S)-2-fluorocyclohexyl]-9-methyl-5-phenylmethoxy-8,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylic acid (PubChem CID 16722899) has the molecular formula C32H33FN2O3 and a molecular weight of 512.63 g/mol. Its IUPAC name is 19-[(2S)-2-fluorocyclohexyl]-9-methyl-5-phenylmethoxy-8,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylic acid.

Molecular Properties

• Compound Name: 19-[(2S)-2-fluorocyclohexyl]-9-methyl-5-phenylmethoxy-8,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylic acid
• PubChem CID: 16722899
• Molecular Formula: C32H33FN2O3
• Molecular Weight: 512.63 g/mol
• Exact Mass: 512.25
• IUPAC Name: 19-[(2S)-2-fluorocyclohexyl]-9-methyl-5-phenylmethoxy-8,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylic acid
• SMILES: CC1CCn2c(c(C3CCCC[C@@H]3F)c3ccc(C(=O)O)cc32)-c2ccc(OCc3ccccc3)cc2N1
• InChI: InChI=1S/C32H33FN2O3/c1-20-15-16-35-29-17-22(32(36)37)11-13-26(29)30(24-9-5-6-10-27(24)33)31(35)25-14-12-23(18-28(25)34-20)38-19-21-7-3-2-4-8-21/h2-4,7-8,11-14,17-18,20,24,27,34H,5-6,9-10,15-16,19H2,1H3,(H,36,37)/t20?,24?,27-/m0/s1
• InChIKey: KOWMJZKGXQIHJI-QUHNURHPSA-N
• XLogP: 7.79
• TPSA: 63.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.63
LogP ≤ 5	7.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 19-[(2S)-2-fluorocyclohexyl]-9-methyl-5-phenylmethoxy-8,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylic acid?

The IUPAC name of 19-[(2S)-2-fluorocyclohexyl]-9-methyl-5-phenylmethoxy-8,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylic acid (CID 16722899) is 19-[(2S)-2-fluorocyclohexyl]-9-methyl-5-phenylmethoxy-8,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylic acid.

What is the SMILES notation for 19-[(2S)-2-fluorocyclohexyl]-9-methyl-5-phenylmethoxy-8,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylic acid?

The canonical SMILES for 19-[(2S)-2-fluorocyclohexyl]-9-methyl-5-phenylmethoxy-8,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylic acid is CC1CCn2c(c(C3CCCC[C@@H]3F)c3ccc(C(=O)O)cc32)-c2ccc(OCc3ccccc3)cc2N1.

What is the InChIKey of 19-[(2S)-2-fluorocyclohexyl]-9-methyl-5-phenylmethoxy-8,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylic acid?

The InChIKey is KOWMJZKGXQIHJI-QUHNURHPSA-N. The full InChI is InChI=1S/C32H33FN2O3/c1-20-15-16-35-29-17-22(32(36)37)11-13-26(29)30(24-9-5-6-10-27(24)33)31(35)25-14-12-23(18-28(25)34-20)38-19-21-7-3-2-4-8-21/h2-4,7-8,11-14,17-18,20,24,27,34H,5-6,9-10,15-16,19H2,1H3,(H,36,37)/t20?,24?,27-/m0/s1.

What are the key properties of 19-[(2S)-2-fluorocyclohexyl]-9-methyl-5-phenylmethoxy-8,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylic acid?

19-[(2S)-2-fluorocyclohexyl]-9-methyl-5-phenylmethoxy-8,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylic acid has a molecular weight of 512.63 g/mol, XLogP of 7.79, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 19-[(2S)-2-fluorocyclohexyl]-9-methyl-5-phenylmethoxy-8,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylic acid is sourced from PubChem (CID 16722899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).