(6S,12R)-20-amino-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

C19H21F6N5O2 — CID 163376765

IUPAC(6S,12R)-20-amino-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
SMILESNc1cc(C(F)(F)F)c2nc1-c1nnc(o1)[C@](O)(C(F)(F)F)CCCCC[C@@H]1CCCN21
InChIInChI=1S/C19H21F6N5O2/c20-18(21,22)11-9-12(26)13-15-28-29-16(32-15)17(31,19(23,24)25)7-3-1-2-5-10-6-4-8-30(10)14(11)27-13/h9-10,31H,1-8,26H2/t10-,17+/m1/s1
InChIKeyKOJWRORRAOCIFZ-QGHHPUGFSA-N
MW465.40 g/mol
LogP4.42
Rot. Bonds

About (6S,12R)-20-amino-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

(6S,12R)-20-amino-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 163376765) has the molecular formula C19H21F6N5O2 and a molecular weight of 465.40 g/mol. Its IUPAC name is (6S,12R)-20-amino-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(6S,12R)-20-amino-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 CID163376765
Molecular FormulaC19H21F6N5O2
Molecular Weight465.40 g/mol
Exact Mass465.16
IUPAC Name(6S,12R)-20-amino-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
SMILESNc1cc(C(F)(F)F)c2nc1-c1nnc(o1)[C@](O)(C(F)(F)F)CCCCC[C@@H]1CCCN21
InChIInChI=1S/C19H21F6N5O2/c20-18(21,22)11-9-12(26)13-15-28-29-16(32-15)17(31,19(23,24)25)7-3-1-2-5-10-6-4-8-30(10)14(11)27-13/h9-10,31H,1-8,26H2/t10-,17+/m1/s1
InChIKeyKOJWRORRAOCIFZ-QGHHPUGFSA-N
XLogP4.42
TPSA101.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.40
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (6S,12R)-20-amino-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 (6S,12R)-20-amino-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 (6S,12R)-20-amino-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 163376765) is (6S,12R)-20-amino-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 (6S,12R)-20-amino-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 (6S,12R)-20-amino-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 Nc1cc(C(F)(F)F)c2nc1-c1nnc(o1)[C@](O)(C(F)(F)F)CCCCC[C@@H]1CCCN21.
What is the InChIKey of (6S,12R)-20-amino-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 KOJWRORRAOCIFZ-QGHHPUGFSA-N. The full InChI is InChI=1S/C19H21F6N5O2/c20-18(21,22)11-9-12(26)13-15-28-29-16(32-15)17(31,19(23,24)25)7-3-1-2-5-10-6-4-8-30(10)14(11)27-13/h9-10,31H,1-8,26H2/t10-,17+/m1/s1.
What are the key properties of (6S,12R)-20-amino-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?
(6S,12R)-20-amino-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 465.40 g/mol, XLogP of 4.42, 0 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,12R)-20-amino-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 163376765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).