tert-butyl (4R,7R,11R)-18-chloro-16-fluoro-8-(3H-furan-2-ylidene)-4-methyl-17-(5-methyl-1H-indazol-4-yl)-11-[(2S)-1-methylpyrrolidin-2-yl]-12-oxa-2,5,9,14-tetrazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),13,15,17,19-pentaene-5-carboxylate

C39H43ClFN7O4 — CID 175771985

About tert-butyl (4R,7R,11R)-18-chloro-16-fluoro-8-(3H-furan-2-ylidene)-4-methyl-17-(5-methyl-1H-indazol-4-yl)-11-[(2S)-1-methylpyrrolidin-2-yl]-12-oxa-2,5,9,14-tetrazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),13,15,17,19-pentaene-5-carboxylate

tert-butyl (4R,7R,11R)-18-chloro-16-fluoro-8-(3H-furan-2-ylidene)-4-methyl-17-(5-methyl-1H-indazol-4-yl)-11-[(2S)-1-methylpyrrolidin-2-yl]-12-oxa-2,5,9,14-tetrazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),13,15,17,19-pentaene-5-carboxylate (PubChem CID 175771985) has the molecular formula C39H43ClFN7O4 and a molecular weight of 728.27 g/mol. Its IUPAC name is tert-butyl (4R,7R,11R)-18-chloro-16-fluoro-8-(3H-furan-2-ylidene)-4-methyl-17-(5-methyl-1H-indazol-4-yl)-11-[(2S)-1-methylpyrrolidin-2-yl]-12-oxa-2,5,9,14-tetrazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),13,15,17,19-pentaene-5-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (4R,7R,11R)-18-chloro-16-fluoro-8-(3H-furan-2-ylidene)-4-methyl-17-(5-methyl-1H-indazol-4-yl)-11-[(2S)-1-methylpyrrolidin-2-yl]-12-oxa-2,5,9,14-tetrazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),13,15,17,19-pentaene-5-carboxylate
• PubChem CID: 175771985
• Molecular Formula: C39H43ClFN7O4
• Molecular Weight: 728.27 g/mol
• Exact Mass: 727.30
• IUPAC Name: tert-butyl (4R,7R,11R)-18-chloro-16-fluoro-8-(3H-furan-2-ylidene)-4-methyl-17-(5-methyl-1H-indazol-4-yl)-11-[(2S)-1-methylpyrrolidin-2-yl]-12-oxa-2,5,9,14-tetrazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),13,15,17,19-pentaene-5-carboxylate
• SMILES: Cc1ccc2[nH]ncc2c1-c1c(Cl)cc2c3c4c(nc2c1F)O[C@@H]([C@@H]1CCCN1C)CN4C(=C1CC=CO1)[C@H]1CN(C(=O)OC(C)(C)C)[C@H](C)CN31
• InChI: InChI=1S/C39H43ClFN7O4/c1-20-11-12-25-23(16-42-44-25)30(20)31-24(40)15-22-33(32(31)41)43-37-36-34(22)47-17-21(2)46(38(49)52-39(3,4)5)18-27(47)35(28-10-8-14-50-28)48(36)19-29(51-37)26-9-7-13-45(26)6/h8,11-12,14-16,21,26-27,29H,7,9-10,13,17-19H2,1-6H3,(H,42,44)/t21-,26+,27-,29-/m1/s1
• InChIKey: CZLPQQWYLPUEDD-VVBXPOOASA-N
• XLogP: 7.51
• TPSA: 99.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 2
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.27
LogP ≤ 5	7.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R,7R,11R)-18-chloro-16-fluoro-8-(3H-furan-2-ylidene)-4-methyl-17-(5-methyl-1H-indazol-4-yl)-11-[(2S)-1-methylpyrrolidin-2-yl]-12-oxa-2,5,9,14-tetrazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),13,15,17,19-pentaene-5-carboxylate?

The IUPAC name of tert-butyl (4R,7R,11R)-18-chloro-16-fluoro-8-(3H-furan-2-ylidene)-4-methyl-17-(5-methyl-1H-indazol-4-yl)-11-[(2S)-1-methylpyrrolidin-2-yl]-12-oxa-2,5,9,14-tetrazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),13,15,17,19-pentaene-5-carboxylate (CID 175771985) is tert-butyl (4R,7R,11R)-18-chloro-16-fluoro-8-(3H-furan-2-ylidene)-4-methyl-17-(5-methyl-1H-indazol-4-yl)-11-[(2S)-1-methylpyrrolidin-2-yl]-12-oxa-2,5,9,14-tetrazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),13,15,17,19-pentaene-5-carboxylate.

What is the SMILES notation for tert-butyl (4R,7R,11R)-18-chloro-16-fluoro-8-(3H-furan-2-ylidene)-4-methyl-17-(5-methyl-1H-indazol-4-yl)-11-[(2S)-1-methylpyrrolidin-2-yl]-12-oxa-2,5,9,14-tetrazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),13,15,17,19-pentaene-5-carboxylate?

The canonical SMILES for tert-butyl (4R,7R,11R)-18-chloro-16-fluoro-8-(3H-furan-2-ylidene)-4-methyl-17-(5-methyl-1H-indazol-4-yl)-11-[(2S)-1-methylpyrrolidin-2-yl]-12-oxa-2,5,9,14-tetrazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),13,15,17,19-pentaene-5-carboxylate is Cc1ccc2[nH]ncc2c1-c1c(Cl)cc2c3c4c(nc2c1F)O[C@@H]([C@@H]1CCCN1C)CN4C(=C1CC=CO1)[C@H]1CN(C(=O)OC(C)(C)C)[C@H](C)CN31.

What is the InChIKey of tert-butyl (4R,7R,11R)-18-chloro-16-fluoro-8-(3H-furan-2-ylidene)-4-methyl-17-(5-methyl-1H-indazol-4-yl)-11-[(2S)-1-methylpyrrolidin-2-yl]-12-oxa-2,5,9,14-tetrazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),13,15,17,19-pentaene-5-carboxylate?

The InChIKey is CZLPQQWYLPUEDD-VVBXPOOASA-N. The full InChI is InChI=1S/C39H43ClFN7O4/c1-20-11-12-25-23(16-42-44-25)30(20)31-24(40)15-22-33(32(31)41)43-37-36-34(22)47-17-21(2)46(38(49)52-39(3,4)5)18-27(47)35(28-10-8-14-50-28)48(36)19-29(51-37)26-9-7-13-45(26)6/h8,11-12,14-16,21,26-27,29H,7,9-10,13,17-19H2,1-6H3,(H,42,44)/t21-,26+,27-,29-/m1/s1.

What are the key properties of tert-butyl (4R,7R,11R)-18-chloro-16-fluoro-8-(3H-furan-2-ylidene)-4-methyl-17-(5-methyl-1H-indazol-4-yl)-11-[(2S)-1-methylpyrrolidin-2-yl]-12-oxa-2,5,9,14-tetrazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),13,15,17,19-pentaene-5-carboxylate?

tert-butyl (4R,7R,11R)-18-chloro-16-fluoro-8-(3H-furan-2-ylidene)-4-methyl-17-(5-methyl-1H-indazol-4-yl)-11-[(2S)-1-methylpyrrolidin-2-yl]-12-oxa-2,5,9,14-tetrazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),13,15,17,19-pentaene-5-carboxylate has a molecular weight of 728.27 g/mol, XLogP of 7.51, 2 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (4R,7R,11R)-18-chloro-16-fluoro-8-(3H-furan-2-ylidene)-4-methyl-17-(5-methyl-1H-indazol-4-yl)-11-[(2S)-1-methylpyrrolidin-2-yl]-12-oxa-2,5,9,14-tetrazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),13,15,17,19-pentaene-5-carboxylate is sourced from PubChem (CID 175771985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).