tert-butyl (4R,7R,11R)-18-chloro-11-[(dimethylamino)methyl]-16-fluoro-4-methyl-17-[6-methyl-1-(oxan-2-yl)indazol-7-yl]-8-(oxomethylidene)-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

C39H45ClFN7O5 — CID 164597015

About tert-butyl (4R,7R,11R)-18-chloro-11-[(dimethylamino)methyl]-16-fluoro-4-methyl-17-[6-methyl-1-(oxan-2-yl)indazol-7-yl]-8-(oxomethylidene)-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-11-[(dimethylamino)methyl]-16-fluoro-4-methyl-17-[6-methyl-1-(oxan-2-yl)indazol-7-yl]-8-(oxomethylidene)-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 164597015) has the molecular formula C39H45ClFN7O5 and a molecular weight of 746.28 g/mol. Its IUPAC name is tert-butyl (4R,7R,11R)-18-chloro-11-[(dimethylamino)methyl]-16-fluoro-4-methyl-17-[6-methyl-1-(oxan-2-yl)indazol-7-yl]-8-(oxomethylidene)-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-11-[(dimethylamino)methyl]-16-fluoro-4-methyl-17-[6-methyl-1-(oxan-2-yl)indazol-7-yl]-8-(oxomethylidene)-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: 164597015
• Molecular Formula: C39H45ClFN7O5
• Molecular Weight: 746.28 g/mol
• Exact Mass: 745.32
• IUPAC Name: tert-butyl (4R,7R,11R)-18-chloro-11-[(dimethylamino)methyl]-16-fluoro-4-methyl-17-[6-methyl-1-(oxan-2-yl)indazol-7-yl]-8-(oxomethylidene)-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: Cc1ccc2cnn(C3CCCCO3)c2c1-c1c(Cl)cc2c3c4c(nc2c1F)O[C@H](CN(C)C)CN4C(=C=O)[C@H]1CN(C(=O)OC(C)(C)C)[C@H](C)CN31
• InChI: InChI=1S/C39H45ClFN7O5/c1-21-11-12-23-15-42-48(29-10-8-9-13-51-29)34(23)30(21)31-26(40)14-25-33(32(31)41)43-37-36-35(25)46-16-22(2)45(38(50)53-39(3,4)5)19-27(46)28(20-49)47(36)18-24(52-37)17-44(6)7/h11-12,14-15,22,24,27,29H,8-10,13,16-19H2,1-7H3/t22-,24-,27-,29?/m1/s1
• InChIKey: LMMBAITYEIKOPW-YWJSSWRLSA-N
• XLogP: 6.72
• TPSA: 105.50 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	746.28
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R,7R,11R)-18-chloro-11-[(dimethylamino)methyl]-16-fluoro-4-methyl-17-[6-methyl-1-(oxan-2-yl)indazol-7-yl]-8-(oxomethylidene)-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-11-[(dimethylamino)methyl]-16-fluoro-4-methyl-17-[6-methyl-1-(oxan-2-yl)indazol-7-yl]-8-(oxomethylidene)-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 164597015) is tert-butyl (4R,7R,11R)-18-chloro-11-[(dimethylamino)methyl]-16-fluoro-4-methyl-17-[6-methyl-1-(oxan-2-yl)indazol-7-yl]-8-(oxomethylidene)-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-11-[(dimethylamino)methyl]-16-fluoro-4-methyl-17-[6-methyl-1-(oxan-2-yl)indazol-7-yl]-8-(oxomethylidene)-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-11-[(dimethylamino)methyl]-16-fluoro-4-methyl-17-[6-methyl-1-(oxan-2-yl)indazol-7-yl]-8-(oxomethylidene)-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 Cc1ccc2cnn(C3CCCCO3)c2c1-c1c(Cl)cc2c3c4c(nc2c1F)O[C@H](CN(C)C)CN4C(=C=O)[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-11-[(dimethylamino)methyl]-16-fluoro-4-methyl-17-[6-methyl-1-(oxan-2-yl)indazol-7-yl]-8-(oxomethylidene)-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 LMMBAITYEIKOPW-YWJSSWRLSA-N. The full InChI is InChI=1S/C39H45ClFN7O5/c1-21-11-12-23-15-42-48(29-10-8-9-13-51-29)34(23)30(21)31-26(40)14-25-33(32(31)41)43-37-36-35(25)46-16-22(2)45(38(50)53-39(3,4)5)19-27(46)28(20-49)47(36)18-24(52-37)17-44(6)7/h11-12,14-15,22,24,27,29H,8-10,13,16-19H2,1-7H3/t22-,24-,27-,29?/m1/s1.

What are the key properties of tert-butyl (4R,7R,11R)-18-chloro-11-[(dimethylamino)methyl]-16-fluoro-4-methyl-17-[6-methyl-1-(oxan-2-yl)indazol-7-yl]-8-(oxomethylidene)-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-11-[(dimethylamino)methyl]-16-fluoro-4-methyl-17-[6-methyl-1-(oxan-2-yl)indazol-7-yl]-8-(oxomethylidene)-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 746.28 g/mol, XLogP of 6.72, 4 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (4R,7R,11R)-18-chloro-11-[(dimethylamino)methyl]-16-fluoro-4-methyl-17-[6-methyl-1-(oxan-2-yl)indazol-7-yl]-8-(oxomethylidene)-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 164597015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).