1-cyclohexyl-8-[(4-fluorophenyl)methyl]-N-morpholin-4-yl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide;ethyl (2S,3R)-3-[[1-cyclohexyl-8-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxylate;methyl (2R)-2-[(1-benzyl-8-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl)amino]-3-(4-fluorophenyl)propanoate

C90H107F3N10O8 — CID 158286604

About 1-cyclohexyl-8-[(4-fluorophenyl)methyl]-N-morpholin-4-yl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide;ethyl (2S,3R)-3-[[1-cyclohexyl-8-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxylate;methyl (2R)-2-[(1-benzyl-8-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl)amino]-3-(4-fluorophenyl)propanoate

1-cyclohexyl-8-[(4-fluorophenyl)methyl]-N-morpholin-4-yl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide;ethyl (2S,3R)-3-[[1-cyclohexyl-8-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxylate;methyl (2R)-2-[(1-benzyl-8-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl)amino]-3-(4-fluorophenyl)propanoate (PubChem CID 158286604) has the molecular formula C90H107F3N10O8 and a molecular weight of 1513.90 g/mol. Its IUPAC name is 1-cyclohexyl-8-[(4-fluorophenyl)methyl]-N-morpholin-4-yl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide;ethyl (2S,3R)-3-[[1-cyclohexyl-8-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxylate;methyl (2R)-2-[(1-benzyl-8-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl)amino]-3-(4-fluorophenyl)propanoate.

Molecular Properties

• Compound Name: 1-cyclohexyl-8-[(4-fluorophenyl)methyl]-N-morpholin-4-yl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide;ethyl (2S,3R)-3-[[1-cyclohexyl-8-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxylate;methyl (2R)-2-[(1-benzyl-8-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl)amino]-3-(4-fluorophenyl)propanoate
• PubChem CID: 158286604
• Molecular Formula: C90H107F3N10O8
• Molecular Weight: 1513.90 g/mol
• Exact Mass: 1512.82
• IUPAC Name: 1-cyclohexyl-8-[(4-fluorophenyl)methyl]-N-morpholin-4-yl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide;ethyl (2S,3R)-3-[[1-cyclohexyl-8-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxylate;methyl (2R)-2-[(1-benzyl-8-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl)amino]-3-(4-fluorophenyl)propanoate
• SMILES: CCOC(=O)[C@H]1C2C=CC(C2)[C@H]1NC(=O)c1nn(C2CCCCC2)c2c1CCCCC2Cc1ccc(F)cc1.COC(=O)[C@@H](Cc1ccc(F)cc1)NC(=O)c1nn(Cc2ccccc2)c2c1CCCCC2c1ccccc1.O=C(NN1CCOCC1)c1nn(C2CCCCC2)c2c1CCCCC2Cc1ccc(F)cc1
• InChI: InChI=1S/C32H40FN3O3.C32H32FN3O3.C26H35FN4O2/c1-2-39-32(38)27-21-14-15-22(19-21)28(27)34-31(37)29-26-11-7-6-8-23(18-20-12-16-24(33)17-13-20)30(26)36(35-29)25-9-4-3-5-10-25;1-39-32(38)28(20-22-16-18-25(33)19-17-22)34-31(37)29-27-15-9-8-14-26(24-12-6-3-7-13-24)30(27)36(35-29)21-23-10-4-2-5-11-23;27-21-12-10-19(11-13-21)18-20-6-4-5-9-23-24(26(32)29-30-14-16-33-17-15-30)28-31(25(20)23)22-7-2-1-3-8-22/h12-17,21-23,25,27-28H,2-11,18-19H2,1H3,(H,34,37);2-7,10-13,16-19,26,28H,8-9,14-15,20-21H2,1H3,(H,34,37);10-13,20,22H,1-9,14-18H2,(H,29,32)/t21?,22?,23?,27-,28+;26?,28-;/m01./s1
• InChIKey: GKVVQXSCEDRAPZ-HXIUPQDTSA-N
• XLogP: 16.06
• TPSA: 205.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 20
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1513.90
LogP ≤ 5	16.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-8-[(4-fluorophenyl)methyl]-N-morpholin-4-yl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide;ethyl (2S,3R)-3-[[1-cyclohexyl-8-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxylate;methyl (2R)-2-[(1-benzyl-8-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl)amino]-3-(4-fluorophenyl)propanoate?

The IUPAC name of 1-cyclohexyl-8-[(4-fluorophenyl)methyl]-N-morpholin-4-yl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide;ethyl (2S,3R)-3-[[1-cyclohexyl-8-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxylate;methyl (2R)-2-[(1-benzyl-8-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl)amino]-3-(4-fluorophenyl)propanoate (CID 158286604) is 1-cyclohexyl-8-[(4-fluorophenyl)methyl]-N-morpholin-4-yl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide;ethyl (2S,3R)-3-[[1-cyclohexyl-8-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxylate;methyl (2R)-2-[(1-benzyl-8-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl)amino]-3-(4-fluorophenyl)propanoate.

What is the SMILES notation for 1-cyclohexyl-8-[(4-fluorophenyl)methyl]-N-morpholin-4-yl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide;ethyl (2S,3R)-3-[[1-cyclohexyl-8-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxylate;methyl (2R)-2-[(1-benzyl-8-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl)amino]-3-(4-fluorophenyl)propanoate?

The canonical SMILES for 1-cyclohexyl-8-[(4-fluorophenyl)methyl]-N-morpholin-4-yl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide;ethyl (2S,3R)-3-[[1-cyclohexyl-8-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxylate;methyl (2R)-2-[(1-benzyl-8-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl)amino]-3-(4-fluorophenyl)propanoate is CCOC(=O)[C@H]1C2C=CC(C2)[C@H]1NC(=O)c1nn(C2CCCCC2)c2c1CCCCC2Cc1ccc(F)cc1.COC(=O)[C@@H](Cc1ccc(F)cc1)NC(=O)c1nn(Cc2ccccc2)c2c1CCCCC2c1ccccc1.O=C(NN1CCOCC1)c1nn(C2CCCCC2)c2c1CCCCC2Cc1ccc(F)cc1.

What is the InChIKey of 1-cyclohexyl-8-[(4-fluorophenyl)methyl]-N-morpholin-4-yl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide;ethyl (2S,3R)-3-[[1-cyclohexyl-8-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxylate;methyl (2R)-2-[(1-benzyl-8-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl)amino]-3-(4-fluorophenyl)propanoate?

The InChIKey is GKVVQXSCEDRAPZ-HXIUPQDTSA-N. The full InChI is InChI=1S/C32H40FN3O3.C32H32FN3O3.C26H35FN4O2/c1-2-39-32(38)27-21-14-15-22(19-21)28(27)34-31(37)29-26-11-7-6-8-23(18-20-12-16-24(33)17-13-20)30(26)36(35-29)25-9-4-3-5-10-25;1-39-32(38)28(20-22-16-18-25(33)19-17-22)34-31(37)29-27-15-9-8-14-26(24-12-6-3-7-13-24)30(27)36(35-29)21-23-10-4-2-5-11-23;27-21-12-10-19(11-13-21)18-20-6-4-5-9-23-24(26(32)29-30-14-16-33-17-15-30)28-31(25(20)23)22-7-2-1-3-8-22/h12-17,21-23,25,27-28H,2-11,18-19H2,1H3,(H,34,37);2-7,10-13,16-19,26,28H,8-9,14-15,20-21H2,1H3,(H,34,37);10-13,20,22H,1-9,14-18H2,(H,29,32)/t21?,22?,23?,27-,28+;26?,28-;/m01./s1.

What are the key properties of 1-cyclohexyl-8-[(4-fluorophenyl)methyl]-N-morpholin-4-yl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide;ethyl (2S,3R)-3-[[1-cyclohexyl-8-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxylate;methyl (2R)-2-[(1-benzyl-8-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl)amino]-3-(4-fluorophenyl)propanoate?

1-cyclohexyl-8-[(4-fluorophenyl)methyl]-N-morpholin-4-yl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide;ethyl (2S,3R)-3-[[1-cyclohexyl-8-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxylate;methyl (2R)-2-[(1-benzyl-8-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl)amino]-3-(4-fluorophenyl)propanoate has a molecular weight of 1513.90 g/mol, XLogP of 16.06, 20 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclohexyl-8-[(4-fluorophenyl)methyl]-N-morpholin-4-yl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide;ethyl (2S,3R)-3-[[1-cyclohexyl-8-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxylate;methyl (2R)-2-[(1-benzyl-8-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl)amino]-3-(4-fluorophenyl)propanoate is sourced from PubChem (CID 158286604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).