(12R)-20-amino-18-(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

C18H22F3N5O2 — CID 163376870

IUPAC(12R)-20-amino-18-(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)CCCCC[C@@H]1CCCN21
InChIInChI=1S/C18H22F3N5O2/c19-18(20,21)11-9-12(22)14-17-25-24-16(28-17)13(27)7-3-1-2-5-10-6-4-8-26(10)15(11)23-14/h9-10,13,27H,1-8,22H2/t10-,13?/m1/s1
InChIKeyITNIFFRZXXNUDW-VUUHIHSGSA-N
MW397.40 g/mol
LogP3.70
Rot. Bonds

About (12R)-20-amino-18-(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

(12R)-20-amino-18-(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 163376870) has the molecular formula C18H22F3N5O2 and a molecular weight of 397.40 g/mol. Its IUPAC name is (12R)-20-amino-18-(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(12R)-20-amino-18-(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 CID163376870
Molecular FormulaC18H22F3N5O2
Molecular Weight397.40 g/mol
Exact Mass397.17
IUPAC Name(12R)-20-amino-18-(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)CCCCC[C@@H]1CCCN21
InChIInChI=1S/C18H22F3N5O2/c19-18(20,21)11-9-12(22)14-17-25-24-16(28-17)13(27)7-3-1-2-5-10-6-4-8-26(10)15(11)23-14/h9-10,13,27H,1-8,22H2/t10-,13?/m1/s1
InChIKeyITNIFFRZXXNUDW-VUUHIHSGSA-N
XLogP3.70
TPSA101.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.40
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (12R)-20-amino-18-(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 (12R)-20-amino-18-(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 (12R)-20-amino-18-(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 163376870) is (12R)-20-amino-18-(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 (12R)-20-amino-18-(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 (12R)-20-amino-18-(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)CCCCC[C@@H]1CCCN21.
What is the InChIKey of (12R)-20-amino-18-(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 ITNIFFRZXXNUDW-VUUHIHSGSA-N. The full InChI is InChI=1S/C18H22F3N5O2/c19-18(20,21)11-9-12(22)14-17-25-24-16(28-17)13(27)7-3-1-2-5-10-6-4-8-26(10)15(11)23-14/h9-10,13,27H,1-8,22H2/t10-,13?/m1/s1.
What are the key properties of (12R)-20-amino-18-(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?
(12R)-20-amino-18-(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 397.40 g/mol, XLogP of 3.70, 0 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (12R)-20-amino-18-(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 163376870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).