tert-butyl (6S,7S,8S)-11-chloro-13-fluoro-16-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-12-(6-fluoro-1-methylindazol-7-yl)-6,8-dimethyl-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene-5-carboxylate

C36H41ClF3N7O4 — CID 174022991

About tert-butyl (6S,7S,8S)-11-chloro-13-fluoro-16-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-12-(6-fluoro-1-methylindazol-7-yl)-6,8-dimethyl-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene-5-carboxylate

tert-butyl (6S,7S,8S)-11-chloro-13-fluoro-16-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-12-(6-fluoro-1-methylindazol-7-yl)-6,8-dimethyl-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene-5-carboxylate (PubChem CID 174022991) has the molecular formula C36H41ClF3N7O4 and a molecular weight of 728.22 g/mol. Its IUPAC name is tert-butyl (6S,7S,8S)-11-chloro-13-fluoro-16-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-12-(6-fluoro-1-methylindazol-7-yl)-6,8-dimethyl-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene-5-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (6S,7S,8S)-11-chloro-13-fluoro-16-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-12-(6-fluoro-1-methylindazol-7-yl)-6,8-dimethyl-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene-5-carboxylate
• PubChem CID: 174022991
• Molecular Formula: C36H41ClF3N7O4
• Molecular Weight: 728.22 g/mol
• Exact Mass: 727.29
• IUPAC Name: tert-butyl (6S,7S,8S)-11-chloro-13-fluoro-16-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-12-(6-fluoro-1-methylindazol-7-yl)-6,8-dimethyl-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene-5-carboxylate
• SMILES: C[C@@H]1Oc2c(Cl)c(-c3c(F)ccc4cnn(C)c34)c(F)c3nc(OCC45CCCN4C[C@H](F)C5)nc(c23)N2CCN(C(=O)OC(C)(C)C)[C@@H](C)[C@@H]12
• InChI: InChI=1S/C36H41ClF3N7O4/c1-18-29-19(2)50-31-25-28(27(40)24(26(31)37)23-22(39)9-8-20-15-41-44(6)30(20)23)42-33(49-17-36-10-7-11-45(36)16-21(38)14-36)43-32(25)47(29)13-12-46(18)34(48)51-35(3,4)5/h8-9,15,18-19,21,29H,7,10-14,16-17H2,1-6H3/t18-,19-,21+,29-,36?/m0/s1
• InChIKey: QBFZOMXVLLPFJZ-NGKDGHCKSA-N
• XLogP: 6.67
• TPSA: 98.08 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.22
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl (6S,7S,8S)-11-chloro-13-fluoro-16-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-12-(6-fluoro-1-methylindazol-7-yl)-6,8-dimethyl-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene-5-carboxylate?

The IUPAC name of tert-butyl (6S,7S,8S)-11-chloro-13-fluoro-16-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-12-(6-fluoro-1-methylindazol-7-yl)-6,8-dimethyl-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene-5-carboxylate (CID 174022991) is tert-butyl (6S,7S,8S)-11-chloro-13-fluoro-16-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-12-(6-fluoro-1-methylindazol-7-yl)-6,8-dimethyl-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene-5-carboxylate.

What is the SMILES notation for tert-butyl (6S,7S,8S)-11-chloro-13-fluoro-16-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-12-(6-fluoro-1-methylindazol-7-yl)-6,8-dimethyl-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene-5-carboxylate?

The canonical SMILES for tert-butyl (6S,7S,8S)-11-chloro-13-fluoro-16-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-12-(6-fluoro-1-methylindazol-7-yl)-6,8-dimethyl-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene-5-carboxylate is C[C@@H]1Oc2c(Cl)c(-c3c(F)ccc4cnn(C)c34)c(F)c3nc(OCC45CCCN4C[C@H](F)C5)nc(c23)N2CCN(C(=O)OC(C)(C)C)[C@@H](C)[C@@H]12.

What is the InChIKey of tert-butyl (6S,7S,8S)-11-chloro-13-fluoro-16-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-12-(6-fluoro-1-methylindazol-7-yl)-6,8-dimethyl-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene-5-carboxylate?

The InChIKey is QBFZOMXVLLPFJZ-NGKDGHCKSA-N. The full InChI is InChI=1S/C36H41ClF3N7O4/c1-18-29-19(2)50-31-25-28(27(40)24(26(31)37)23-22(39)9-8-20-15-41-44(6)30(20)23)42-33(49-17-36-10-7-11-45(36)16-21(38)14-36)43-32(25)47(29)13-12-46(18)34(48)51-35(3,4)5/h8-9,15,18-19,21,29H,7,10-14,16-17H2,1-6H3/t18-,19-,21+,29-,36?/m0/s1.

What are the key properties of tert-butyl (6S,7S,8S)-11-chloro-13-fluoro-16-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-12-(6-fluoro-1-methylindazol-7-yl)-6,8-dimethyl-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene-5-carboxylate?

tert-butyl (6S,7S,8S)-11-chloro-13-fluoro-16-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-12-(6-fluoro-1-methylindazol-7-yl)-6,8-dimethyl-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene-5-carboxylate has a molecular weight of 728.22 g/mol, XLogP of 6.67, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (6S,7S,8S)-11-chloro-13-fluoro-16-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-12-(6-fluoro-1-methylindazol-7-yl)-6,8-dimethyl-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene-5-carboxylate is sourced from PubChem (CID 174022991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).