tert-butyl (4R,7R,11R)-11-[[bis(trideuteriomethyl)amino]methyl]-17-bromo-18-chloro-16-fluoro-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

C26H30BrClFN5O4 — CID 164596934

About tert-butyl (4R,7R,11R)-11-[[bis(trideuteriomethyl)amino]methyl]-17-bromo-18-chloro-16-fluoro-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)-11-[[bis(trideuteriomethyl)amino]methyl]-17-bromo-18-chloro-16-fluoro-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 164596934) has the molecular formula C26H30BrClFN5O4 and a molecular weight of 616.95 g/mol. Its IUPAC name is tert-butyl (4R,7R,11R)-11-[[bis(trideuteriomethyl)amino]methyl]-17-bromo-18-chloro-16-fluoro-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)-11-[[bis(trideuteriomethyl)amino]methyl]-17-bromo-18-chloro-16-fluoro-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: 164596934
• Molecular Formula: C26H30BrClFN5O4
• Molecular Weight: 616.95 g/mol
• Exact Mass: 615.15
• IUPAC Name: tert-butyl (4R,7R,11R)-11-[[bis(trideuteriomethyl)amino]methyl]-17-bromo-18-chloro-16-fluoro-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: [2H]C([2H])([2H])N(C[C@@H]1CN2C(=C=O)[C@H]3CN(C(=O)OC(C)(C)C)[C@H](C)CN3c3c2c(nc2c(F)c(Br)c(Cl)cc32)O1)C([2H])([2H])[2H]
• InChI: InChI=1S/C26H30BrClFN5O4/c1-13-8-33-17(11-32(13)25(36)38-26(2,3)4)18(12-35)34-10-14(9-31(5)6)37-24-23(34)22(33)15-7-16(28)19(27)20(29)21(15)30-24/h7,13-14,17H,8-11H2,1-6H3/t13-,14-,17-/m1/s1/i5D3,6D3
• InChIKey: XQCSHTSXLNHULC-XAYWFJHMSA-N
• XLogP: 4.46
• TPSA: 78.45 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	616.95
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'ketene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R,7R,11R)-11-[[bis(trideuteriomethyl)amino]methyl]-17-bromo-18-chloro-16-fluoro-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)-11-[[bis(trideuteriomethyl)amino]methyl]-17-bromo-18-chloro-16-fluoro-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 164596934) is tert-butyl (4R,7R,11R)-11-[[bis(trideuteriomethyl)amino]methyl]-17-bromo-18-chloro-16-fluoro-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)-11-[[bis(trideuteriomethyl)amino]methyl]-17-bromo-18-chloro-16-fluoro-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)-11-[[bis(trideuteriomethyl)amino]methyl]-17-bromo-18-chloro-16-fluoro-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 [2H]C([2H])([2H])N(C[C@@H]1CN2C(=C=O)[C@H]3CN(C(=O)OC(C)(C)C)[C@H](C)CN3c3c2c(nc2c(F)c(Br)c(Cl)cc32)O1)C([2H])([2H])[2H].

What is the InChIKey of tert-butyl (4R,7R,11R)-11-[[bis(trideuteriomethyl)amino]methyl]-17-bromo-18-chloro-16-fluoro-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 XQCSHTSXLNHULC-XAYWFJHMSA-N. The full InChI is InChI=1S/C26H30BrClFN5O4/c1-13-8-33-17(11-32(13)25(36)38-26(2,3)4)18(12-35)34-10-14(9-31(5)6)37-24-23(34)22(33)15-7-16(28)19(27)20(29)21(15)30-24/h7,13-14,17H,8-11H2,1-6H3/t13-,14-,17-/m1/s1/i5D3,6D3.

What are the key properties of tert-butyl (4R,7R,11R)-11-[[bis(trideuteriomethyl)amino]methyl]-17-bromo-18-chloro-16-fluoro-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)-11-[[bis(trideuteriomethyl)amino]methyl]-17-bromo-18-chloro-16-fluoro-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 616.95 g/mol, XLogP of 4.46, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (4R,7R,11R)-11-[[bis(trideuteriomethyl)amino]methyl]-17-bromo-18-chloro-16-fluoro-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 164596934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).