(12R)-20-amino-18-(oxolan-3-yl)-6-(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

C22H28F3N5O3 — CID 163376978

IUPAC(12R)-20-amino-18-(oxolan-3-yl)-6-(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(C2CCOC2)c2nc1-c1nnc(o1)C(O)(C(F)(F)F)CCCCC[C@@H]1CCCN21
InChIInChI=1S/C22H28F3N5O3/c23-22(24,25)21(31)8-3-1-2-5-14-6-4-9-30(14)18-15(13-7-10-32-12-13)11-16(26)17(27-18)19-28-29-20(21)33-19/h11,13-14,31H,1-10,12,26H2/t13?,14-,21?/m1/s1
InChIKeyVWZVXWBRSUJZPE-YZGUTLMUSA-N
MW467.49 g/mol
LogP3.90
Rot. Bonds1

About (12R)-20-amino-18-(oxolan-3-yl)-6-(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-(oxolan-3-yl)-6-(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 163376978) has the molecular formula C22H28F3N5O3 and a molecular weight of 467.49 g/mol. Its IUPAC name is (12R)-20-amino-18-(oxolan-3-yl)-6-(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-(oxolan-3-yl)-6-(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 CID163376978
Molecular FormulaC22H28F3N5O3
Molecular Weight467.49 g/mol
Exact Mass467.21
IUPAC Name(12R)-20-amino-18-(oxolan-3-yl)-6-(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(C2CCOC2)c2nc1-c1nnc(o1)C(O)(C(F)(F)F)CCCCC[C@@H]1CCCN21
InChIInChI=1S/C22H28F3N5O3/c23-22(24,25)21(31)8-3-1-2-5-14-6-4-9-30(14)18-15(13-7-10-32-12-13)11-16(26)17(27-18)19-28-29-20(21)33-19/h11,13-14,31H,1-10,12,26H2/t13?,14-,21?/m1/s1
InChIKeyVWZVXWBRSUJZPE-YZGUTLMUSA-N
XLogP3.90
TPSA110.53 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.49
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (12R)-20-amino-18-(oxolan-3-yl)-6-(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-(oxolan-3-yl)-6-(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-(oxolan-3-yl)-6-(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 163376978) is (12R)-20-amino-18-(oxolan-3-yl)-6-(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-(oxolan-3-yl)-6-(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-(oxolan-3-yl)-6-(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(C2CCOC2)c2nc1-c1nnc(o1)C(O)(C(F)(F)F)CCCCC[C@@H]1CCCN21.
What is the InChIKey of (12R)-20-amino-18-(oxolan-3-yl)-6-(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 VWZVXWBRSUJZPE-YZGUTLMUSA-N. The full InChI is InChI=1S/C22H28F3N5O3/c23-22(24,25)21(31)8-3-1-2-5-14-6-4-9-30(14)18-15(13-7-10-32-12-13)11-16(26)17(27-18)19-28-29-20(21)33-19/h11,13-14,31H,1-10,12,26H2/t13?,14-,21?/m1/s1.
What are the key properties of (12R)-20-amino-18-(oxolan-3-yl)-6-(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-(oxolan-3-yl)-6-(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 467.49 g/mol, XLogP of 3.90, 1 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (12R)-20-amino-18-(oxolan-3-yl)-6-(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 163376978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).