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

C25H28F3N5O2 — CID 163376757

IUPAC(12R)-20-amino-18-benzyl-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(Cc2ccccc2)c2nc1-c1nnc(o1)C(O)(C(F)(F)F)CCCCC[C@@H]1CCCN21
InChIInChI=1S/C25H28F3N5O2/c26-25(27,28)24(34)12-6-2-5-10-18-11-7-13-33(18)21-17(14-16-8-3-1-4-9-16)15-19(29)20(30-21)22-31-32-23(24)35-22/h1,3-4,8-9,15,18,34H,2,5-7,10-14,29H2/t18-,24?/m1/s1
InChIKeyGXRQHCQPUZKDJX-QFADGXAASA-N
MW487.53 g/mol
LogP4.99
Rot. Bonds2

About (12R)-20-amino-18-benzyl-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-benzyl-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 163376757) has the molecular formula C25H28F3N5O2 and a molecular weight of 487.53 g/mol. Its IUPAC name is (12R)-20-amino-18-benzyl-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-benzyl-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 CID163376757
Molecular FormulaC25H28F3N5O2
Molecular Weight487.53 g/mol
Exact Mass487.22
IUPAC Name(12R)-20-amino-18-benzyl-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(Cc2ccccc2)c2nc1-c1nnc(o1)C(O)(C(F)(F)F)CCCCC[C@@H]1CCCN21
InChIInChI=1S/C25H28F3N5O2/c26-25(27,28)24(34)12-6-2-5-10-18-11-7-13-33(18)21-17(14-16-8-3-1-4-9-16)15-19(29)20(30-21)22-31-32-23(24)35-22/h1,3-4,8-9,15,18,34H,2,5-7,10-14,29H2/t18-,24?/m1/s1
InChIKeyGXRQHCQPUZKDJX-QFADGXAASA-N
XLogP4.99
TPSA101.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.53
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (12R)-20-amino-18-benzyl-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-benzyl-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-benzyl-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 163376757) is (12R)-20-amino-18-benzyl-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-benzyl-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-benzyl-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(Cc2ccccc2)c2nc1-c1nnc(o1)C(O)(C(F)(F)F)CCCCC[C@@H]1CCCN21.
What is the InChIKey of (12R)-20-amino-18-benzyl-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 GXRQHCQPUZKDJX-QFADGXAASA-N. The full InChI is InChI=1S/C25H28F3N5O2/c26-25(27,28)24(34)12-6-2-5-10-18-11-7-13-33(18)21-17(14-16-8-3-1-4-9-16)15-19(29)20(30-21)22-31-32-23(24)35-22/h1,3-4,8-9,15,18,34H,2,5-7,10-14,29H2/t18-,24?/m1/s1.
What are the key properties of (12R)-20-amino-18-benzyl-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-benzyl-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 487.53 g/mol, XLogP of 4.99, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (12R)-20-amino-18-benzyl-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 163376757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).