5-[7-(8-ethyl-4,7-difluoro-3-hydroxynaphthalen-1-yl)-11-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-8-methyl-5,6,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaen-13-yl]-3-fluoro-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide

C40H41F4N9O3 — CID 177199035

About 5-[7-(8-ethyl-4,7-difluoro-3-hydroxynaphthalen-1-yl)-11-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-8-methyl-5,6,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaen-13-yl]-3-fluoro-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide

5-[7-(8-ethyl-4,7-difluoro-3-hydroxynaphthalen-1-yl)-11-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-8-methyl-5,6,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaen-13-yl]-3-fluoro-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide (PubChem CID 177199035) has the molecular formula C40H41F4N9O3 and a molecular weight of 771.82 g/mol. Its IUPAC name is 5-[7-(8-ethyl-4,7-difluoro-3-hydroxynaphthalen-1-yl)-11-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-8-methyl-5,6,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaen-13-yl]-3-fluoro-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide.

Molecular Properties

• Compound Name: 5-[7-(8-ethyl-4,7-difluoro-3-hydroxynaphthalen-1-yl)-11-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-8-methyl-5,6,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaen-13-yl]-3-fluoro-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• PubChem CID: 177199035
• Molecular Formula: C40H41F4N9O3
• Molecular Weight: 771.82 g/mol
• Exact Mass: 771.33
• IUPAC Name: 5-[7-(8-ethyl-4,7-difluoro-3-hydroxynaphthalen-1-yl)-11-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-8-methyl-5,6,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaen-13-yl]-3-fluoro-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• SMILES: CCc1c(F)ccc2c(F)c(O)cc(-c3c(C)c4nc(OCC56CCCN5CC(F)C6)nc(N5CCCn6nc(C(=O)N(C)C)c(F)c6C5)c4c4ccnn34)c12
• InChI: InChI=1S/C40H41F4N9O3/c1-5-23-26(42)9-8-24-30(23)25(16-29(54)32(24)43)36-21(2)34-31(27-10-12-45-53(27)36)37(47-39(46-34)56-20-40-11-6-14-51(40)18-22(41)17-40)50-13-7-15-52-28(19-50)33(44)35(48-52)38(55)49(3)4/h8-10,12,16,22,54H,5-7,11,13-15,17-20H2,1-4H3
• InChIKey: AYQREUOKYWJRGP-UHFFFAOYSA-N
• XLogP: 6.36
• TPSA: 117.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	771.82
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 5-[7-(8-ethyl-4,7-difluoro-3-hydroxynaphthalen-1-yl)-11-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-8-methyl-5,6,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaen-13-yl]-3-fluoro-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide?

The IUPAC name of 5-[7-(8-ethyl-4,7-difluoro-3-hydroxynaphthalen-1-yl)-11-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-8-methyl-5,6,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaen-13-yl]-3-fluoro-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide (CID 177199035) is 5-[7-(8-ethyl-4,7-difluoro-3-hydroxynaphthalen-1-yl)-11-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-8-methyl-5,6,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaen-13-yl]-3-fluoro-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide.

What is the SMILES notation for 5-[7-(8-ethyl-4,7-difluoro-3-hydroxynaphthalen-1-yl)-11-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-8-methyl-5,6,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaen-13-yl]-3-fluoro-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide?

The canonical SMILES for 5-[7-(8-ethyl-4,7-difluoro-3-hydroxynaphthalen-1-yl)-11-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-8-methyl-5,6,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaen-13-yl]-3-fluoro-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide is CCc1c(F)ccc2c(F)c(O)cc(-c3c(C)c4nc(OCC56CCCN5CC(F)C6)nc(N5CCCn6nc(C(=O)N(C)C)c(F)c6C5)c4c4ccnn34)c12.

What is the InChIKey of 5-[7-(8-ethyl-4,7-difluoro-3-hydroxynaphthalen-1-yl)-11-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-8-methyl-5,6,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaen-13-yl]-3-fluoro-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide?

The InChIKey is AYQREUOKYWJRGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H41F4N9O3/c1-5-23-26(42)9-8-24-30(23)25(16-29(54)32(24)43)36-21(2)34-31(27-10-12-45-53(27)36)37(47-39(46-34)56-20-40-11-6-14-51(40)18-22(41)17-40)50-13-7-15-52-28(19-50)33(44)35(48-52)38(55)49(3)4/h8-10,12,16,22,54H,5-7,11,13-15,17-20H2,1-4H3.

What are the key properties of 5-[7-(8-ethyl-4,7-difluoro-3-hydroxynaphthalen-1-yl)-11-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-8-methyl-5,6,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaen-13-yl]-3-fluoro-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide?

5-[7-(8-ethyl-4,7-difluoro-3-hydroxynaphthalen-1-yl)-11-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-8-methyl-5,6,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaen-13-yl]-3-fluoro-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide has a molecular weight of 771.82 g/mol, XLogP of 6.36, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[7-(8-ethyl-4,7-difluoro-3-hydroxynaphthalen-1-yl)-11-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-8-methyl-5,6,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaen-13-yl]-3-fluoro-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide is sourced from PubChem (CID 177199035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).