ethyl 4-[10-(6-fluoro-7,8-dihydroquinolin-3-yl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]-1-methylcyclohexane-1-carboxylate

C27H28FN5O2 — CID 137066137

About ethyl 4-[10-(6-fluoro-7,8-dihydroquinolin-3-yl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]-1-methylcyclohexane-1-carboxylate

ethyl 4-[10-(6-fluoro-7,8-dihydroquinolin-3-yl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]-1-methylcyclohexane-1-carboxylate (PubChem CID 137066137) has the molecular formula C27H28FN5O2 and a molecular weight of 473.55 g/mol. Its IUPAC name is ethyl 4-[10-(6-fluoro-7,8-dihydroquinolin-3-yl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]-1-methylcyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[10-(6-fluoro-7,8-dihydroquinolin-3-yl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]-1-methylcyclohexane-1-carboxylate
• PubChem CID: 137066137
• Molecular Formula: C27H28FN5O2
• Molecular Weight: 473.55 g/mol
• Exact Mass: 473.22
• IUPAC Name: ethyl 4-[10-(6-fluoro-7,8-dihydroquinolin-3-yl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]-1-methylcyclohexane-1-carboxylate
• SMILES: CCOC(=O)C1(C)CCC(c2nc3c(-c4cnc5c(c4)C=C(F)CC5)cnn3c3[nH]ccc23)CC1
• InChI: InChI=1S/C27H28FN5O2/c1-3-35-26(34)27(2)9-6-16(7-10-27)23-20-8-11-29-24(20)33-25(32-23)21(15-31-33)18-12-17-13-19(28)4-5-22(17)30-14-18/h8,11-16,29H,3-7,9-10H2,1-2H3
• InChIKey: OXVYPHQDJWQKBB-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 85.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.55
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[10-(6-fluoro-7,8-dihydroquinolin-3-yl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]-1-methylcyclohexane-1-carboxylate?

The IUPAC name of ethyl 4-[10-(6-fluoro-7,8-dihydroquinolin-3-yl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]-1-methylcyclohexane-1-carboxylate (CID 137066137) is ethyl 4-[10-(6-fluoro-7,8-dihydroquinolin-3-yl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]-1-methylcyclohexane-1-carboxylate.

What is the SMILES notation for ethyl 4-[10-(6-fluoro-7,8-dihydroquinolin-3-yl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]-1-methylcyclohexane-1-carboxylate?

The canonical SMILES for ethyl 4-[10-(6-fluoro-7,8-dihydroquinolin-3-yl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]-1-methylcyclohexane-1-carboxylate is CCOC(=O)C1(C)CCC(c2nc3c(-c4cnc5c(c4)C=C(F)CC5)cnn3c3[nH]ccc23)CC1.

What is the InChIKey of ethyl 4-[10-(6-fluoro-7,8-dihydroquinolin-3-yl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]-1-methylcyclohexane-1-carboxylate?

The InChIKey is OXVYPHQDJWQKBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN5O2/c1-3-35-26(34)27(2)9-6-16(7-10-27)23-20-8-11-29-24(20)33-25(32-23)21(15-31-33)18-12-17-13-19(28)4-5-22(17)30-14-18/h8,11-16,29H,3-7,9-10H2,1-2H3.

What are the key properties of ethyl 4-[10-(6-fluoro-7,8-dihydroquinolin-3-yl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]-1-methylcyclohexane-1-carboxylate?

ethyl 4-[10-(6-fluoro-7,8-dihydroquinolin-3-yl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]-1-methylcyclohexane-1-carboxylate has a molecular weight of 473.55 g/mol, XLogP of 5.76, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[10-(6-fluoro-7,8-dihydroquinolin-3-yl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]-1-methylcyclohexane-1-carboxylate is sourced from PubChem (CID 137066137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).