tert-butyl (4R,7R,11R)-18-chloro-11-[(dimethylamino)methyl]-16-fluoro-17-(2-formyl-6-methoxyphenyl)-4-methyl-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

C34H37ClFN5O6 — CID 164597040

About tert-butyl (4R,7R,11R)-18-chloro-11-[(dimethylamino)methyl]-16-fluoro-17-(2-formyl-6-methoxyphenyl)-4-methyl-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-17-(2-formyl-6-methoxyphenyl)-4-methyl-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 164597040) has the molecular formula C34H37ClFN5O6 and a molecular weight of 666.15 g/mol. Its IUPAC name is tert-butyl (4R,7R,11R)-18-chloro-11-[(dimethylamino)methyl]-16-fluoro-17-(2-formyl-6-methoxyphenyl)-4-methyl-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-17-(2-formyl-6-methoxyphenyl)-4-methyl-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: 164597040
• Molecular Formula: C34H37ClFN5O6
• Molecular Weight: 666.15 g/mol
• Exact Mass: 665.24
• IUPAC Name: tert-butyl (4R,7R,11R)-18-chloro-11-[(dimethylamino)methyl]-16-fluoro-17-(2-formyl-6-methoxyphenyl)-4-methyl-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: COc1cccc(C=O)c1-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/C34H37ClFN5O6/c1-18-12-40-23(15-39(18)33(44)47-34(2,3)4)24(17-43)41-14-20(13-38(5)6)46-32-31(41)30(40)21-11-22(35)27(28(36)29(21)37-32)26-19(16-42)9-8-10-25(26)45-7/h8-11,16,18,20,23H,12-15H2,1-7H3/t18-,20-,23-/m1/s1
• InChIKey: ZOORCLBPPWNTTG-KKLQWCBXSA-N
• XLogP: 5.19
• TPSA: 104.75 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.15
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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-17-(2-formyl-6-methoxyphenyl)-4-methyl-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-17-(2-formyl-6-methoxyphenyl)-4-methyl-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 164597040) is tert-butyl (4R,7R,11R)-18-chloro-11-[(dimethylamino)methyl]-16-fluoro-17-(2-formyl-6-methoxyphenyl)-4-methyl-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-17-(2-formyl-6-methoxyphenyl)-4-methyl-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-17-(2-formyl-6-methoxyphenyl)-4-methyl-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 COc1cccc(C=O)c1-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-17-(2-formyl-6-methoxyphenyl)-4-methyl-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 ZOORCLBPPWNTTG-KKLQWCBXSA-N. The full InChI is InChI=1S/C34H37ClFN5O6/c1-18-12-40-23(15-39(18)33(44)47-34(2,3)4)24(17-43)41-14-20(13-38(5)6)46-32-31(41)30(40)21-11-22(35)27(28(36)29(21)37-32)26-19(16-42)9-8-10-25(26)45-7/h8-11,16,18,20,23H,12-15H2,1-7H3/t18-,20-,23-/m1/s1.

What are the key properties of tert-butyl (4R,7R,11R)-18-chloro-11-[(dimethylamino)methyl]-16-fluoro-17-(2-formyl-6-methoxyphenyl)-4-methyl-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-17-(2-formyl-6-methoxyphenyl)-4-methyl-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 666.15 g/mol, XLogP of 5.19, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (4R,7R,11R)-18-chloro-11-[(dimethylamino)methyl]-16-fluoro-17-(2-formyl-6-methoxyphenyl)-4-methyl-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 164597040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).