(6R)-17-amino-12-benzyl-6,15-bis(trifluoromethyl)-19-oxa-3,4,13,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-6-ol

C23H23F6N5O2 — CID 163377299

IUPAC(6R)-17-amino-12-benzyl-6,15-bis(trifluoromethyl)-19-oxa-3,4,13,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-6-ol
SMILESNc1cc(C(F)(F)F)c2nc1-c1nnc(o1)[C@@](O)(C(F)(F)F)CCCCCC(Cc1ccccc1)N2
InChIInChI=1S/C23H23F6N5O2/c24-22(25,26)15-12-16(30)17-19-33-34-20(36-19)21(35,23(27,28)29)10-6-2-5-9-14(31-18(15)32-17)11-13-7-3-1-4-8-13/h1,3-4,7-8,12,14,35H,2,5-6,9-11,30H2,(H,31,32)/t14?,21-/m1/s1
InChIKeyAQSHYVCTZZTBMT-OKKPIIHCSA-N
MW515.46 g/mol
LogP5.47
Rot. Bonds2

About (6R)-17-amino-12-benzyl-6,15-bis(trifluoromethyl)-19-oxa-3,4,13,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-6-ol

(6R)-17-amino-12-benzyl-6,15-bis(trifluoromethyl)-19-oxa-3,4,13,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-6-ol (PubChem CID 163377299) has the molecular formula C23H23F6N5O2 and a molecular weight of 515.46 g/mol. Its IUPAC name is (6R)-17-amino-12-benzyl-6,15-bis(trifluoromethyl)-19-oxa-3,4,13,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-6-ol.

Molecular Properties

Compound Name(6R)-17-amino-12-benzyl-6,15-bis(trifluoromethyl)-19-oxa-3,4,13,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-6-ol
PubChem CID163377299
Molecular FormulaC23H23F6N5O2
Molecular Weight515.46 g/mol
Exact Mass515.18
IUPAC Name(6R)-17-amino-12-benzyl-6,15-bis(trifluoromethyl)-19-oxa-3,4,13,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-6-ol
SMILESNc1cc(C(F)(F)F)c2nc1-c1nnc(o1)[C@@](O)(C(F)(F)F)CCCCCC(Cc1ccccc1)N2
InChIInChI=1S/C23H23F6N5O2/c24-22(25,26)15-12-16(30)17-19-33-34-20(36-19)21(35,23(27,28)29)10-6-2-5-9-14(31-18(15)32-17)11-13-7-3-1-4-8-13/h1,3-4,7-8,12,14,35H,2,5-6,9-11,30H2,(H,31,32)/t14?,21-/m1/s1
InChIKeyAQSHYVCTZZTBMT-OKKPIIHCSA-N
XLogP5.47
TPSA110.09 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.46
LogP ≤ 55.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (6R)-17-amino-12-benzyl-6,15-bis(trifluoromethyl)-19-oxa-3,4,13,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-6-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6R)-17-amino-12-benzyl-6,15-bis(trifluoromethyl)-19-oxa-3,4,13,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-6-ol?
The IUPAC name of (6R)-17-amino-12-benzyl-6,15-bis(trifluoromethyl)-19-oxa-3,4,13,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-6-ol (CID 163377299) is (6R)-17-amino-12-benzyl-6,15-bis(trifluoromethyl)-19-oxa-3,4,13,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-6-ol.
What is the SMILES notation for (6R)-17-amino-12-benzyl-6,15-bis(trifluoromethyl)-19-oxa-3,4,13,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-6-ol?
The canonical SMILES for (6R)-17-amino-12-benzyl-6,15-bis(trifluoromethyl)-19-oxa-3,4,13,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-6-ol is Nc1cc(C(F)(F)F)c2nc1-c1nnc(o1)[C@@](O)(C(F)(F)F)CCCCCC(Cc1ccccc1)N2.
What is the InChIKey of (6R)-17-amino-12-benzyl-6,15-bis(trifluoromethyl)-19-oxa-3,4,13,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-6-ol?
The InChIKey is AQSHYVCTZZTBMT-OKKPIIHCSA-N. The full InChI is InChI=1S/C23H23F6N5O2/c24-22(25,26)15-12-16(30)17-19-33-34-20(36-19)21(35,23(27,28)29)10-6-2-5-9-14(31-18(15)32-17)11-13-7-3-1-4-8-13/h1,3-4,7-8,12,14,35H,2,5-6,9-11,30H2,(H,31,32)/t14?,21-/m1/s1.
What are the key properties of (6R)-17-amino-12-benzyl-6,15-bis(trifluoromethyl)-19-oxa-3,4,13,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-6-ol?
(6R)-17-amino-12-benzyl-6,15-bis(trifluoromethyl)-19-oxa-3,4,13,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-6-ol has a molecular weight of 515.46 g/mol, XLogP of 5.47, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-17-amino-12-benzyl-6,15-bis(trifluoromethyl)-19-oxa-3,4,13,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-6-ol is sourced from PubChem (CID 163377299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).