(12R)-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-20-amine

C19H21F6N5O — CID 163377083

IUPAC(12R)-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-20-amine
SMILESNc1cc(C(F)(F)F)c2nc1-c1nnc(o1)C(C(F)(F)F)CCCCC[C@@H]1CCCN21
InChIInChI=1S/C19H21F6N5O/c20-18(21,22)11-7-3-1-2-5-10-6-4-8-30(10)15-12(19(23,24)25)9-13(26)14(27-15)17-29-28-16(11)31-17/h9-11H,1-8,26H2/t10-,11?/m1/s1
InChIKeyWTDPDJQLKWZKKO-NFJWQWPMSA-N
MW449.40 g/mol
LogP5.31
Rot. Bonds

About (12R)-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-20-amine

(12R)-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-20-amine (PubChem CID 163377083) has the molecular formula C19H21F6N5O and a molecular weight of 449.40 g/mol. Its IUPAC name is (12R)-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-20-amine.

Molecular Properties

Compound Name(12R)-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-20-amine
PubChem CID163377083
Molecular FormulaC19H21F6N5O
Molecular Weight449.40 g/mol
Exact Mass449.17
IUPAC Name(12R)-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-20-amine
SMILESNc1cc(C(F)(F)F)c2nc1-c1nnc(o1)C(C(F)(F)F)CCCCC[C@@H]1CCCN21
InChIInChI=1S/C19H21F6N5O/c20-18(21,22)11-7-3-1-2-5-10-6-4-8-30(10)15-12(19(23,24)25)9-13(26)14(27-15)17-29-28-16(11)31-17/h9-11H,1-8,26H2/t10-,11?/m1/s1
InChIKeyWTDPDJQLKWZKKO-NFJWQWPMSA-N
XLogP5.31
TPSA81.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.40
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (12R)-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-20-amine with MolForge

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Related Compounds

(6R)-17-amino-6,15-bis(trifluoromethyl)spiro[19-oxa-3,4,13,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaene-12,1'-cyclohexane]-6-ol
CID 163376822
(6R)-17-amino-6,15-bis(trifluoromethyl)spiro[19-oxa-3,4,13,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaene-12,1'-cyclobutane]-6-ol
CID 163376844
(6R,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 163376917
(6R)-17-amino-12-pyridin-2-yl-6,15-bis(trifluoromethyl)-19-oxa-3,4,13,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-6-ol
CID 163377082
(6R,12R)-20-amino-18-bromo-6-(trifluoromethyl)-22-oxa-3,4,16,21-tetrazatetracyclo[15.3.1.12,5.012,16]docosa-1(21),2,4,17,19-pentaen-6-ol
CID 168288502
(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
17-Amino-13-(2-hydroxyethyl)-6,15-bis(trifluoromethyl)-19-oxa-3,4,13,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-6-ol
CID 163376794
5-Amino-11-hydroxy-3,11-bis(trifluoromethyl)-21-oxa-1,8,9,16,22-pentazatetracyclo[14.2.2.12,6.17,10]docosa-2(22),3,5,7,9-pentaen-15-one
CID 163376823
(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
(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
Ethyl 2-[17-amino-6-hydroxy-6,15-bis(trifluoromethyl)-19-oxa-3,4,13,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-13-yl]acetate
CID 163377048
(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-one
CID 163377095

Frequently Asked Questions

What is the IUPAC name of (12R)-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-20-amine?
The IUPAC name of (12R)-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-20-amine (CID 163377083) is (12R)-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-20-amine.
What is the SMILES notation for (12R)-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-20-amine?
The canonical SMILES for (12R)-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-20-amine is Nc1cc(C(F)(F)F)c2nc1-c1nnc(o1)C(C(F)(F)F)CCCCC[C@@H]1CCCN21.
What is the InChIKey of (12R)-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-20-amine?
The InChIKey is WTDPDJQLKWZKKO-NFJWQWPMSA-N. The full InChI is InChI=1S/C19H21F6N5O/c20-18(21,22)11-7-3-1-2-5-10-6-4-8-30(10)15-12(19(23,24)25)9-13(26)14(27-15)17-29-28-16(11)31-17/h9-11H,1-8,26H2/t10-,11?/m1/s1.
What are the key properties of (12R)-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-20-amine?
(12R)-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-20-amine has a molecular weight of 449.40 g/mol, XLogP of 5.31, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (12R)-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-20-amine is sourced from PubChem (CID 163377083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).