(15R)-23-amino-6,21-bis(trifluoromethyl)-26-oxa-3,4,8,19,24-pentazapentacyclo[18.3.1.12,5.17,11.015,19]hexacosa-1(23),2,4,7,9,11(25),20(24),21-octaen-6-ol

C22H20F6N6O2 — CID 163376781

IUPAC(15R)-23-amino-6,21-bis(trifluoromethyl)-26-oxa-3,4,8,19,24-pentazapentacyclo[18.3.1.12,5.17,11.015,19]hexacosa-1(23),2,4,7,9,11(25),20(24),21-octaen-6-ol
SMILESNc1cc(C(F)(F)F)c2nc1-c1nnc(o1)C(O)(C(F)(F)F)c1cc(ccn1)CCC[C@@H]1CCCN21
InChIInChI=1S/C22H20F6N6O2/c23-21(24,25)13-10-14(29)16-18-32-33-19(36-18)20(35,22(26,27)28)15-9-11(6-7-30-15)3-1-4-12-5-2-8-34(12)17(13)31-16/h6-7,9-10,12,35H,1-5,8,29H2/t12-,20?/m1/s1
InChIKeyQBCDZJDIYSNAEP-ZRIYNBNISA-N
MW514.43 g/mol
LogP4.23
Rot. Bonds

About (15R)-23-amino-6,21-bis(trifluoromethyl)-26-oxa-3,4,8,19,24-pentazapentacyclo[18.3.1.12,5.17,11.015,19]hexacosa-1(23),2,4,7,9,11(25),20(24),21-octaen-6-ol

(15R)-23-amino-6,21-bis(trifluoromethyl)-26-oxa-3,4,8,19,24-pentazapentacyclo[18.3.1.12,5.17,11.015,19]hexacosa-1(23),2,4,7,9,11(25),20(24),21-octaen-6-ol (PubChem CID 163376781) has the molecular formula C22H20F6N6O2 and a molecular weight of 514.43 g/mol. Its IUPAC name is (15R)-23-amino-6,21-bis(trifluoromethyl)-26-oxa-3,4,8,19,24-pentazapentacyclo[18.3.1.12,5.17,11.015,19]hexacosa-1(23),2,4,7,9,11(25),20(24),21-octaen-6-ol.

Molecular Properties

Compound Name(15R)-23-amino-6,21-bis(trifluoromethyl)-26-oxa-3,4,8,19,24-pentazapentacyclo[18.3.1.12,5.17,11.015,19]hexacosa-1(23),2,4,7,9,11(25),20(24),21-octaen-6-ol
PubChem CID163376781
Molecular FormulaC22H20F6N6O2
Molecular Weight514.43 g/mol
Exact Mass514.16
IUPAC Name(15R)-23-amino-6,21-bis(trifluoromethyl)-26-oxa-3,4,8,19,24-pentazapentacyclo[18.3.1.12,5.17,11.015,19]hexacosa-1(23),2,4,7,9,11(25),20(24),21-octaen-6-ol
SMILESNc1cc(C(F)(F)F)c2nc1-c1nnc(o1)C(O)(C(F)(F)F)c1cc(ccn1)CCC[C@@H]1CCCN21
InChIInChI=1S/C22H20F6N6O2/c23-21(24,25)13-10-14(29)16-18-32-33-19(36-18)20(35,22(26,27)28)15-9-11(6-7-30-15)3-1-4-12-5-2-8-34(12)17(13)31-16/h6-7,9-10,12,35H,1-5,8,29H2/t12-,20?/m1/s1
InChIKeyQBCDZJDIYSNAEP-ZRIYNBNISA-N
XLogP4.23
TPSA114.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.43
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (15R)-23-amino-6,21-bis(trifluoromethyl)-26-oxa-3,4,8,19,24-pentazapentacyclo[18.3.1.12,5.17,11.015,19]hexacosa-1(23),2,4,7,9,11(25),20(24),21-octaen-6-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (15R)-23-amino-6,21-bis(trifluoromethyl)-26-oxa-3,4,8,19,24-pentazapentacyclo[18.3.1.12,5.17,11.015,19]hexacosa-1(23),2,4,7,9,11(25),20(24),21-octaen-6-ol?
The IUPAC name of (15R)-23-amino-6,21-bis(trifluoromethyl)-26-oxa-3,4,8,19,24-pentazapentacyclo[18.3.1.12,5.17,11.015,19]hexacosa-1(23),2,4,7,9,11(25),20(24),21-octaen-6-ol (CID 163376781) is (15R)-23-amino-6,21-bis(trifluoromethyl)-26-oxa-3,4,8,19,24-pentazapentacyclo[18.3.1.12,5.17,11.015,19]hexacosa-1(23),2,4,7,9,11(25),20(24),21-octaen-6-ol.
What is the SMILES notation for (15R)-23-amino-6,21-bis(trifluoromethyl)-26-oxa-3,4,8,19,24-pentazapentacyclo[18.3.1.12,5.17,11.015,19]hexacosa-1(23),2,4,7,9,11(25),20(24),21-octaen-6-ol?
The canonical SMILES for (15R)-23-amino-6,21-bis(trifluoromethyl)-26-oxa-3,4,8,19,24-pentazapentacyclo[18.3.1.12,5.17,11.015,19]hexacosa-1(23),2,4,7,9,11(25),20(24),21-octaen-6-ol is Nc1cc(C(F)(F)F)c2nc1-c1nnc(o1)C(O)(C(F)(F)F)c1cc(ccn1)CCC[C@@H]1CCCN21.
What is the InChIKey of (15R)-23-amino-6,21-bis(trifluoromethyl)-26-oxa-3,4,8,19,24-pentazapentacyclo[18.3.1.12,5.17,11.015,19]hexacosa-1(23),2,4,7,9,11(25),20(24),21-octaen-6-ol?
The InChIKey is QBCDZJDIYSNAEP-ZRIYNBNISA-N. The full InChI is InChI=1S/C22H20F6N6O2/c23-21(24,25)13-10-14(29)16-18-32-33-19(36-18)20(35,22(26,27)28)15-9-11(6-7-30-15)3-1-4-12-5-2-8-34(12)17(13)31-16/h6-7,9-10,12,35H,1-5,8,29H2/t12-,20?/m1/s1.
What are the key properties of (15R)-23-amino-6,21-bis(trifluoromethyl)-26-oxa-3,4,8,19,24-pentazapentacyclo[18.3.1.12,5.17,11.015,19]hexacosa-1(23),2,4,7,9,11(25),20(24),21-octaen-6-ol?
(15R)-23-amino-6,21-bis(trifluoromethyl)-26-oxa-3,4,8,19,24-pentazapentacyclo[18.3.1.12,5.17,11.015,19]hexacosa-1(23),2,4,7,9,11(25),20(24),21-octaen-6-ol has a molecular weight of 514.43 g/mol, XLogP of 4.23, 0 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (15R)-23-amino-6,21-bis(trifluoromethyl)-26-oxa-3,4,8,19,24-pentazapentacyclo[18.3.1.12,5.17,11.015,19]hexacosa-1(23),2,4,7,9,11(25),20(24),21-octaen-6-ol is sourced from PubChem (CID 163376781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).