1-[3-[[7-(2-amino-3-ethyl-7-fluoro-1-benzothiophen-4-yl)-12-ethyl-6-fluoro-3-methoxy-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5,7,9(14)-pentaen-13-yl]methyl]pyrrolidin-1-yl]-3-methylbutan-1-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine

C40H51F3N6O3S — CID 169182471

About 1-[3-[[7-(2-amino-3-ethyl-7-fluoro-1-benzothiophen-4-yl)-12-ethyl-6-fluoro-3-methoxy-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5,7,9(14)-pentaen-13-yl]methyl]pyrrolidin-1-yl]-3-methylbutan-1-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine

1-[3-[[7-(2-amino-3-ethyl-7-fluoro-1-benzothiophen-4-yl)-12-ethyl-6-fluoro-3-methoxy-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5,7,9(14)-pentaen-13-yl]methyl]pyrrolidin-1-yl]-3-methylbutan-1-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine (PubChem CID 169182471) has the molecular formula C40H51F3N6O3S and a molecular weight of 752.95 g/mol. Its IUPAC name is 1-[3-[[7-(2-amino-3-ethyl-7-fluoro-1-benzothiophen-4-yl)-12-ethyl-6-fluoro-3-methoxy-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5,7,9(14)-pentaen-13-yl]methyl]pyrrolidin-1-yl]-3-methylbutan-1-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine.

Molecular Properties

• Compound Name: 1-[3-[[7-(2-amino-3-ethyl-7-fluoro-1-benzothiophen-4-yl)-12-ethyl-6-fluoro-3-methoxy-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5,7,9(14)-pentaen-13-yl]methyl]pyrrolidin-1-yl]-3-methylbutan-1-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
• PubChem CID: 169182471
• Molecular Formula: C40H51F3N6O3S
• Molecular Weight: 752.95 g/mol
• Exact Mass: 752.37
• IUPAC Name: 1-[3-[[7-(2-amino-3-ethyl-7-fluoro-1-benzothiophen-4-yl)-12-ethyl-6-fluoro-3-methoxy-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5,7,9(14)-pentaen-13-yl]methyl]pyrrolidin-1-yl]-3-methylbutan-1-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
• SMILES: CCc1c(N)sc2c(F)ccc(-c3cc4c5c(nc(OC)nc5c3F)N(CC3CCN(C(=O)CC(C)C)C3)C(CC)CO4)c12.FC1CC2CCCN2C1
• InChI: InChI=1S/C33H39F2N5O3S.C7H12FN/c1-6-19-16-43-24-13-22(21-8-9-23(34)30-26(21)20(7-2)31(36)44-30)28(35)29-27(24)32(38-33(37-29)42-5)40(19)15-18-10-11-39(14-18)25(41)12-17(3)4;8-6-4-7-2-1-3-9(7)5-6/h8-9,13,17-19H,6-7,10-12,14-16,36H2,1-5H3;6-7H,1-5H2
• InChIKey: ZNGOTURBZSGQJG-UHFFFAOYSA-N
• XLogP: 8.01
• TPSA: 97.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	752.95
LogP ≤ 5	8.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[7-(2-amino-3-ethyl-7-fluoro-1-benzothiophen-4-yl)-12-ethyl-6-fluoro-3-methoxy-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5,7,9(14)-pentaen-13-yl]methyl]pyrrolidin-1-yl]-3-methylbutan-1-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?

The IUPAC name of 1-[3-[[7-(2-amino-3-ethyl-7-fluoro-1-benzothiophen-4-yl)-12-ethyl-6-fluoro-3-methoxy-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5,7,9(14)-pentaen-13-yl]methyl]pyrrolidin-1-yl]-3-methylbutan-1-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine (CID 169182471) is 1-[3-[[7-(2-amino-3-ethyl-7-fluoro-1-benzothiophen-4-yl)-12-ethyl-6-fluoro-3-methoxy-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5,7,9(14)-pentaen-13-yl]methyl]pyrrolidin-1-yl]-3-methylbutan-1-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine.

What is the SMILES notation for 1-[3-[[7-(2-amino-3-ethyl-7-fluoro-1-benzothiophen-4-yl)-12-ethyl-6-fluoro-3-methoxy-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5,7,9(14)-pentaen-13-yl]methyl]pyrrolidin-1-yl]-3-methylbutan-1-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?

The canonical SMILES for 1-[3-[[7-(2-amino-3-ethyl-7-fluoro-1-benzothiophen-4-yl)-12-ethyl-6-fluoro-3-methoxy-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5,7,9(14)-pentaen-13-yl]methyl]pyrrolidin-1-yl]-3-methylbutan-1-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine is CCc1c(N)sc2c(F)ccc(-c3cc4c5c(nc(OC)nc5c3F)N(CC3CCN(C(=O)CC(C)C)C3)C(CC)CO4)c12.FC1CC2CCCN2C1.

What is the InChIKey of 1-[3-[[7-(2-amino-3-ethyl-7-fluoro-1-benzothiophen-4-yl)-12-ethyl-6-fluoro-3-methoxy-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5,7,9(14)-pentaen-13-yl]methyl]pyrrolidin-1-yl]-3-methylbutan-1-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?

The InChIKey is ZNGOTURBZSGQJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39F2N5O3S.C7H12FN/c1-6-19-16-43-24-13-22(21-8-9-23(34)30-26(21)20(7-2)31(36)44-30)28(35)29-27(24)32(38-33(37-29)42-5)40(19)15-18-10-11-39(14-18)25(41)12-17(3)4;8-6-4-7-2-1-3-9(7)5-6/h8-9,13,17-19H,6-7,10-12,14-16,36H2,1-5H3;6-7H,1-5H2.

What are the key properties of 1-[3-[[7-(2-amino-3-ethyl-7-fluoro-1-benzothiophen-4-yl)-12-ethyl-6-fluoro-3-methoxy-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5,7,9(14)-pentaen-13-yl]methyl]pyrrolidin-1-yl]-3-methylbutan-1-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?

1-[3-[[7-(2-amino-3-ethyl-7-fluoro-1-benzothiophen-4-yl)-12-ethyl-6-fluoro-3-methoxy-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5,7,9(14)-pentaen-13-yl]methyl]pyrrolidin-1-yl]-3-methylbutan-1-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine has a molecular weight of 752.95 g/mol, XLogP of 8.01, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[[7-(2-amino-3-ethyl-7-fluoro-1-benzothiophen-4-yl)-12-ethyl-6-fluoro-3-methoxy-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5,7,9(14)-pentaen-13-yl]methyl]pyrrolidin-1-yl]-3-methylbutan-1-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine is sourced from PubChem (CID 169182471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).