tert-butyl N-[(15R)-10-fluoro-6-hydroxy-6,21-bis(trifluoromethyl)-26-oxa-3,4,19,24-tetrazapentacyclo[18.3.1.12,5.17,11.015,19]hexacosa-1(23),2,4,7(25),8,10,20(24),21-octaen-23-yl]carbamate

C28H28F7N5O4 — CID 163377320

About tert-butyl N-[(15R)-10-fluoro-6-hydroxy-6,21-bis(trifluoromethyl)-26-oxa-3,4,19,24-tetrazapentacyclo[18.3.1.12,5.17,11.015,19]hexacosa-1(23),2,4,7(25),8,10,20(24),21-octaen-23-yl]carbamate

tert-butyl N-[(15R)-10-fluoro-6-hydroxy-6,21-bis(trifluoromethyl)-26-oxa-3,4,19,24-tetrazapentacyclo[18.3.1.12,5.17,11.015,19]hexacosa-1(23),2,4,7(25),8,10,20(24),21-octaen-23-yl]carbamate (PubChem CID 163377320) has the molecular formula C28H28F7N5O4 and a molecular weight of 631.55 g/mol. Its IUPAC name is tert-butyl N-[(15R)-10-fluoro-6-hydroxy-6,21-bis(trifluoromethyl)-26-oxa-3,4,19,24-tetrazapentacyclo[18.3.1.12,5.17,11.015,19]hexacosa-1(23),2,4,7(25),8,10,20(24),21-octaen-23-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(15R)-10-fluoro-6-hydroxy-6,21-bis(trifluoromethyl)-26-oxa-3,4,19,24-tetrazapentacyclo[18.3.1.12,5.17,11.015,19]hexacosa-1(23),2,4,7(25),8,10,20(24),21-octaen-23-yl]carbamate
• PubChem CID: 163377320
• Molecular Formula: C28H28F7N5O4
• Molecular Weight: 631.55 g/mol
• Exact Mass: 631.20
• IUPAC Name: tert-butyl N-[(15R)-10-fluoro-6-hydroxy-6,21-bis(trifluoromethyl)-26-oxa-3,4,19,24-tetrazapentacyclo[18.3.1.12,5.17,11.015,19]hexacosa-1(23),2,4,7(25),8,10,20(24),21-octaen-23-yl]carbamate
• SMILES: CC(C)(C)OC(=O)Nc1cc(C(F)(F)F)c2nc1-c1nnc(o1)C(O)(C(F)(F)F)c1ccc(F)c(c1)CCC[C@@H]1CCCN21
• InChI: InChI=1S/C28H28F7N5O4/c1-25(2,3)44-24(41)36-19-13-17(27(30,31)32)21-37-20(19)22-38-39-23(43-22)26(42,28(33,34)35)15-9-10-18(29)14(12-15)6-4-7-16-8-5-11-40(16)21/h9-10,12-13,16,42H,4-8,11H2,1-3H3,(H,36,41)/t16-,26?/m1/s1
• InChIKey: MYOADWYUYJJWKP-DIERRCTGSA-N
• XLogP: 6.74
• TPSA: 113.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 1
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.55
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(15R)-10-fluoro-6-hydroxy-6,21-bis(trifluoromethyl)-26-oxa-3,4,19,24-tetrazapentacyclo[18.3.1.12,5.17,11.015,19]hexacosa-1(23),2,4,7(25),8,10,20(24),21-octaen-23-yl]carbamate?

The IUPAC name of tert-butyl N-[(15R)-10-fluoro-6-hydroxy-6,21-bis(trifluoromethyl)-26-oxa-3,4,19,24-tetrazapentacyclo[18.3.1.12,5.17,11.015,19]hexacosa-1(23),2,4,7(25),8,10,20(24),21-octaen-23-yl]carbamate (CID 163377320) is tert-butyl N-[(15R)-10-fluoro-6-hydroxy-6,21-bis(trifluoromethyl)-26-oxa-3,4,19,24-tetrazapentacyclo[18.3.1.12,5.17,11.015,19]hexacosa-1(23),2,4,7(25),8,10,20(24),21-octaen-23-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(15R)-10-fluoro-6-hydroxy-6,21-bis(trifluoromethyl)-26-oxa-3,4,19,24-tetrazapentacyclo[18.3.1.12,5.17,11.015,19]hexacosa-1(23),2,4,7(25),8,10,20(24),21-octaen-23-yl]carbamate?

The canonical SMILES for tert-butyl N-[(15R)-10-fluoro-6-hydroxy-6,21-bis(trifluoromethyl)-26-oxa-3,4,19,24-tetrazapentacyclo[18.3.1.12,5.17,11.015,19]hexacosa-1(23),2,4,7(25),8,10,20(24),21-octaen-23-yl]carbamate is CC(C)(C)OC(=O)Nc1cc(C(F)(F)F)c2nc1-c1nnc(o1)C(O)(C(F)(F)F)c1ccc(F)c(c1)CCC[C@@H]1CCCN21.

What is the InChIKey of tert-butyl N-[(15R)-10-fluoro-6-hydroxy-6,21-bis(trifluoromethyl)-26-oxa-3,4,19,24-tetrazapentacyclo[18.3.1.12,5.17,11.015,19]hexacosa-1(23),2,4,7(25),8,10,20(24),21-octaen-23-yl]carbamate?

The InChIKey is MYOADWYUYJJWKP-DIERRCTGSA-N. The full InChI is InChI=1S/C28H28F7N5O4/c1-25(2,3)44-24(41)36-19-13-17(27(30,31)32)21-37-20(19)22-38-39-23(43-22)26(42,28(33,34)35)15-9-10-18(29)14(12-15)6-4-7-16-8-5-11-40(16)21/h9-10,12-13,16,42H,4-8,11H2,1-3H3,(H,36,41)/t16-,26?/m1/s1.

What are the key properties of tert-butyl N-[(15R)-10-fluoro-6-hydroxy-6,21-bis(trifluoromethyl)-26-oxa-3,4,19,24-tetrazapentacyclo[18.3.1.12,5.17,11.015,19]hexacosa-1(23),2,4,7(25),8,10,20(24),21-octaen-23-yl]carbamate?

tert-butyl N-[(15R)-10-fluoro-6-hydroxy-6,21-bis(trifluoromethyl)-26-oxa-3,4,19,24-tetrazapentacyclo[18.3.1.12,5.17,11.015,19]hexacosa-1(23),2,4,7(25),8,10,20(24),21-octaen-23-yl]carbamate has a molecular weight of 631.55 g/mol, XLogP of 6.74, 1 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(15R)-10-fluoro-6-hydroxy-6,21-bis(trifluoromethyl)-26-oxa-3,4,19,24-tetrazapentacyclo[18.3.1.12,5.17,11.015,19]hexacosa-1(23),2,4,7(25),8,10,20(24),21-octaen-23-yl]carbamate is sourced from PubChem (CID 163377320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).