(6R,12R)-20-(methylamino)-6,18-bis(trifluoromethyl)-22-oxa-3,4,16,21-tetrazatetracyclo[15.3.1.12,5.012,16]docosa-1(20),2,4,17(21),18-pentaen-6-ol

C20H23F6N5O2 — CID 163376921

IUPAC(6R,12R)-20-(methylamino)-6,18-bis(trifluoromethyl)-22-oxa-3,4,16,21-tetrazatetracyclo[15.3.1.12,5.012,16]docosa-1(20),2,4,17(21),18-pentaen-6-ol
SMILESCNc1cc(C(F)(F)F)c2nc1-c1nnc(o1)[C@@](O)(C(F)(F)F)CCCCC[C@@H]1CCCN21
InChIInChI=1S/C20H23F6N5O2/c1-27-13-10-12(19(21,22)23)15-28-14(13)16-29-30-17(33-16)18(32,20(24,25)26)8-4-2-3-6-11-7-5-9-31(11)15/h10-11,27,32H,2-9H2,1H3/t11-,18-/m1/s1
InChIKeyMUFRKRJSHZLAIZ-ADLMAVQZSA-N
MW479.43 g/mol
LogP4.87
Rot. Bonds1

About (6R,12R)-20-(methylamino)-6,18-bis(trifluoromethyl)-22-oxa-3,4,16,21-tetrazatetracyclo[15.3.1.12,5.012,16]docosa-1(20),2,4,17(21),18-pentaen-6-ol

(6R,12R)-20-(methylamino)-6,18-bis(trifluoromethyl)-22-oxa-3,4,16,21-tetrazatetracyclo[15.3.1.12,5.012,16]docosa-1(20),2,4,17(21),18-pentaen-6-ol (PubChem CID 163376921) has the molecular formula C20H23F6N5O2 and a molecular weight of 479.43 g/mol. Its IUPAC name is (6R,12R)-20-(methylamino)-6,18-bis(trifluoromethyl)-22-oxa-3,4,16,21-tetrazatetracyclo[15.3.1.12,5.012,16]docosa-1(20),2,4,17(21),18-pentaen-6-ol.

Molecular Properties

Compound Name(6R,12R)-20-(methylamino)-6,18-bis(trifluoromethyl)-22-oxa-3,4,16,21-tetrazatetracyclo[15.3.1.12,5.012,16]docosa-1(20),2,4,17(21),18-pentaen-6-ol
PubChem CID163376921
Molecular FormulaC20H23F6N5O2
Molecular Weight479.43 g/mol
Exact Mass479.18
IUPAC Name(6R,12R)-20-(methylamino)-6,18-bis(trifluoromethyl)-22-oxa-3,4,16,21-tetrazatetracyclo[15.3.1.12,5.012,16]docosa-1(20),2,4,17(21),18-pentaen-6-ol
SMILESCNc1cc(C(F)(F)F)c2nc1-c1nnc(o1)[C@@](O)(C(F)(F)F)CCCCC[C@@H]1CCCN21
InChIInChI=1S/C20H23F6N5O2/c1-27-13-10-12(19(21,22)23)15-28-14(13)16-29-30-17(33-16)18(32,20(24,25)26)8-4-2-3-6-11-7-5-9-31(11)15/h10-11,27,32H,2-9H2,1H3/t11-,18-/m1/s1
InChIKeyMUFRKRJSHZLAIZ-ADLMAVQZSA-N
XLogP4.87
TPSA87.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.43
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (6R,12R)-20-(methylamino)-6,18-bis(trifluoromethyl)-22-oxa-3,4,16,21-tetrazatetracyclo[15.3.1.12,5.012,16]docosa-1(20),2,4,17(21),18-pentaen-6-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6R,12R)-20-(methylamino)-6,18-bis(trifluoromethyl)-22-oxa-3,4,16,21-tetrazatetracyclo[15.3.1.12,5.012,16]docosa-1(20),2,4,17(21),18-pentaen-6-ol?
The IUPAC name of (6R,12R)-20-(methylamino)-6,18-bis(trifluoromethyl)-22-oxa-3,4,16,21-tetrazatetracyclo[15.3.1.12,5.012,16]docosa-1(20),2,4,17(21),18-pentaen-6-ol (CID 163376921) is (6R,12R)-20-(methylamino)-6,18-bis(trifluoromethyl)-22-oxa-3,4,16,21-tetrazatetracyclo[15.3.1.12,5.012,16]docosa-1(20),2,4,17(21),18-pentaen-6-ol.
What is the SMILES notation for (6R,12R)-20-(methylamino)-6,18-bis(trifluoromethyl)-22-oxa-3,4,16,21-tetrazatetracyclo[15.3.1.12,5.012,16]docosa-1(20),2,4,17(21),18-pentaen-6-ol?
The canonical SMILES for (6R,12R)-20-(methylamino)-6,18-bis(trifluoromethyl)-22-oxa-3,4,16,21-tetrazatetracyclo[15.3.1.12,5.012,16]docosa-1(20),2,4,17(21),18-pentaen-6-ol is CNc1cc(C(F)(F)F)c2nc1-c1nnc(o1)[C@@](O)(C(F)(F)F)CCCCC[C@@H]1CCCN21.
What is the InChIKey of (6R,12R)-20-(methylamino)-6,18-bis(trifluoromethyl)-22-oxa-3,4,16,21-tetrazatetracyclo[15.3.1.12,5.012,16]docosa-1(20),2,4,17(21),18-pentaen-6-ol?
The InChIKey is MUFRKRJSHZLAIZ-ADLMAVQZSA-N. The full InChI is InChI=1S/C20H23F6N5O2/c1-27-13-10-12(19(21,22)23)15-28-14(13)16-29-30-17(33-16)18(32,20(24,25)26)8-4-2-3-6-11-7-5-9-31(11)15/h10-11,27,32H,2-9H2,1H3/t11-,18-/m1/s1.
What are the key properties of (6R,12R)-20-(methylamino)-6,18-bis(trifluoromethyl)-22-oxa-3,4,16,21-tetrazatetracyclo[15.3.1.12,5.012,16]docosa-1(20),2,4,17(21),18-pentaen-6-ol?
(6R,12R)-20-(methylamino)-6,18-bis(trifluoromethyl)-22-oxa-3,4,16,21-tetrazatetracyclo[15.3.1.12,5.012,16]docosa-1(20),2,4,17(21),18-pentaen-6-ol has a molecular weight of 479.43 g/mol, XLogP of 4.87, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,12R)-20-(methylamino)-6,18-bis(trifluoromethyl)-22-oxa-3,4,16,21-tetrazatetracyclo[15.3.1.12,5.012,16]docosa-1(20),2,4,17(21),18-pentaen-6-ol is sourced from PubChem (CID 163376921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).