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

C32H34ClF2N5O5 — CID 176530362

About tert-butyl (4R,7R,11S)-18-chloro-11-[(dimethylamino)methyl]-16-fluoro-17-(2-fluoro-6-hydroxyphenyl)-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,11S)-18-chloro-11-[(dimethylamino)methyl]-16-fluoro-17-(2-fluoro-6-hydroxyphenyl)-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 176530362) has the molecular formula C32H34ClF2N5O5 and a molecular weight of 642.10 g/mol. Its IUPAC name is tert-butyl (4R,7R,11S)-18-chloro-11-[(dimethylamino)methyl]-16-fluoro-17-(2-fluoro-6-hydroxyphenyl)-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,11S)-18-chloro-11-[(dimethylamino)methyl]-16-fluoro-17-(2-fluoro-6-hydroxyphenyl)-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: 176530362
• Molecular Formula: C32H34ClF2N5O5
• Molecular Weight: 642.10 g/mol
• Exact Mass: 641.22
• IUPAC Name: tert-butyl (4R,7R,11S)-18-chloro-11-[(dimethylamino)methyl]-16-fluoro-17-(2-fluoro-6-hydroxyphenyl)-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: C[C@@H]1CN2c3c4c(nc5c(F)c(-c6c(O)cccc6F)c(Cl)cc35)O[C@@H](CN(C)C)CN4C(=C=O)[C@H]2CN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C32H34ClF2N5O5/c1-16-11-39-21(14-38(16)31(43)45-32(2,3)4)22(15-41)40-13-17(12-37(5)6)44-30-29(40)28(39)18-10-19(33)24(26(35)27(18)36-30)25-20(34)8-7-9-23(25)42/h7-10,16-17,21,42H,11-14H2,1-6H3/t16-,17+,21-/m1/s1
• InChIKey: KXFBAMHJMQEQKV-LLGFUMIMSA-N
• XLogP: 5.21
• TPSA: 98.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.10
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R,7R,11S)-18-chloro-11-[(dimethylamino)methyl]-16-fluoro-17-(2-fluoro-6-hydroxyphenyl)-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,11S)-18-chloro-11-[(dimethylamino)methyl]-16-fluoro-17-(2-fluoro-6-hydroxyphenyl)-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 176530362) is tert-butyl (4R,7R,11S)-18-chloro-11-[(dimethylamino)methyl]-16-fluoro-17-(2-fluoro-6-hydroxyphenyl)-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,11S)-18-chloro-11-[(dimethylamino)methyl]-16-fluoro-17-(2-fluoro-6-hydroxyphenyl)-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,11S)-18-chloro-11-[(dimethylamino)methyl]-16-fluoro-17-(2-fluoro-6-hydroxyphenyl)-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 C[C@@H]1CN2c3c4c(nc5c(F)c(-c6c(O)cccc6F)c(Cl)cc35)O[C@@H](CN(C)C)CN4C(=C=O)[C@H]2CN1C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (4R,7R,11S)-18-chloro-11-[(dimethylamino)methyl]-16-fluoro-17-(2-fluoro-6-hydroxyphenyl)-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 KXFBAMHJMQEQKV-LLGFUMIMSA-N. The full InChI is InChI=1S/C32H34ClF2N5O5/c1-16-11-39-21(14-38(16)31(43)45-32(2,3)4)22(15-41)40-13-17(12-37(5)6)44-30-29(40)28(39)18-10-19(33)24(26(35)27(18)36-30)25-20(34)8-7-9-23(25)42/h7-10,16-17,21,42H,11-14H2,1-6H3/t16-,17+,21-/m1/s1.

What are the key properties of tert-butyl (4R,7R,11S)-18-chloro-11-[(dimethylamino)methyl]-16-fluoro-17-(2-fluoro-6-hydroxyphenyl)-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,11S)-18-chloro-11-[(dimethylamino)methyl]-16-fluoro-17-(2-fluoro-6-hydroxyphenyl)-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 642.10 g/mol, XLogP of 5.21, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (4R,7R,11S)-18-chloro-11-[(dimethylamino)methyl]-16-fluoro-17-(2-fluoro-6-hydroxyphenyl)-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 176530362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).