(1R,13R)-21-ethyl-1',1',10-trifluoro-4,13-dimethylspiro[14-oxa-4,5,17,21,22-pentazahexacyclo[18.5.1.115,19.02,6.07,12.023,26]heptacosa-2,5,7(12),8,10,15,17,19(27),20(26),22-decaene-24,2'-cyclopropane]-16-amine

C27H25F3N6O — CID 178074307

IUPAC(1R,13R)-21-ethyl-1',1',10-trifluoro-4,13-dimethylspiro[14-oxa-4,5,17,21,22-pentazahexacyclo[18.5.1.115,19.02,6.07,12.023,26]heptacosa-2,5,7(12),8,10,15,17,19(27),20(26),22-decaene-24,2'-cyclopropane]-16-amine
SMILESCCn1nc2c3c1-c1cnc(N)c(c1)O[C@H](C)c1cc(F)ccc1-c1nn(C)cc1[C@H]3CC21CC1(F)F
InChIInChI=1S/C27H25F3N6O/c1-4-36-23-14-7-20(25(31)32-10-14)37-13(2)17-8-15(28)5-6-16(17)22-19(11-35(3)33-22)18-9-26(12-27(26,29)30)24(34-36)21(18)23/h5-8,10-11,13,18H,4,9,12H2,1-3H3,(H2,31,32)/t13-,18-,26?/m1/s1
InChIKeyQIJRRUANNLRGBO-LROZBGGLSA-N
MW506.53 g/mol
LogP5.35
Rot. Bonds1

About (1R,13R)-21-ethyl-1',1',10-trifluoro-4,13-dimethylspiro[14-oxa-4,5,17,21,22-pentazahexacyclo[18.5.1.115,19.02,6.07,12.023,26]heptacosa-2,5,7(12),8,10,15,17,19(27),20(26),22-decaene-24,2'-cyclopropane]-16-amine

(1R,13R)-21-ethyl-1',1',10-trifluoro-4,13-dimethylspiro[14-oxa-4,5,17,21,22-pentazahexacyclo[18.5.1.115,19.02,6.07,12.023,26]heptacosa-2,5,7(12),8,10,15,17,19(27),20(26),22-decaene-24,2'-cyclopropane]-16-amine (PubChem CID 178074307) has the molecular formula C27H25F3N6O and a molecular weight of 506.53 g/mol. Its IUPAC name is (1R,13R)-21-ethyl-1',1',10-trifluoro-4,13-dimethylspiro[14-oxa-4,5,17,21,22-pentazahexacyclo[18.5.1.115,19.02,6.07,12.023,26]heptacosa-2,5,7(12),8,10,15,17,19(27),20(26),22-decaene-24,2'-cyclopropane]-16-amine.

Molecular Properties

Compound Name(1R,13R)-21-ethyl-1',1',10-trifluoro-4,13-dimethylspiro[14-oxa-4,5,17,21,22-pentazahexacyclo[18.5.1.115,19.02,6.07,12.023,26]heptacosa-2,5,7(12),8,10,15,17,19(27),20(26),22-decaene-24,2'-cyclopropane]-16-amine
PubChem CID178074307
Molecular FormulaC27H25F3N6O
Molecular Weight506.53 g/mol
Exact Mass506.20
IUPAC Name(1R,13R)-21-ethyl-1',1',10-trifluoro-4,13-dimethylspiro[14-oxa-4,5,17,21,22-pentazahexacyclo[18.5.1.115,19.02,6.07,12.023,26]heptacosa-2,5,7(12),8,10,15,17,19(27),20(26),22-decaene-24,2'-cyclopropane]-16-amine
SMILESCCn1nc2c3c1-c1cnc(N)c(c1)O[C@H](C)c1cc(F)ccc1-c1nn(C)cc1[C@H]3CC21CC1(F)F
InChIInChI=1S/C27H25F3N6O/c1-4-36-23-14-7-20(25(31)32-10-14)37-13(2)17-8-15(28)5-6-16(17)22-19(11-35(3)33-22)18-9-26(12-27(26,29)30)24(34-36)21(18)23/h5-8,10-11,13,18H,4,9,12H2,1-3H3,(H2,31,32)/t13-,18-,26?/m1/s1
InChIKeyQIJRRUANNLRGBO-LROZBGGLSA-N
XLogP5.35
TPSA83.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.53
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (1R,13R)-21-ethyl-1',1',10-trifluoro-4,13-dimethylspiro[14-oxa-4,5,17,21,22-pentazahexacyclo[18.5.1.115,19.02,6.07,12.023,26]heptacosa-2,5,7(12),8,10,15,17,19(27),20(26),22-decaene-24,2'-cyclopropane]-16-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,13R)-21-ethyl-1',1',10-trifluoro-4,13-dimethylspiro[14-oxa-4,5,17,21,22-pentazahexacyclo[18.5.1.115,19.02,6.07,12.023,26]heptacosa-2,5,7(12),8,10,15,17,19(27),20(26),22-decaene-24,2'-cyclopropane]-16-amine?
The IUPAC name of (1R,13R)-21-ethyl-1',1',10-trifluoro-4,13-dimethylspiro[14-oxa-4,5,17,21,22-pentazahexacyclo[18.5.1.115,19.02,6.07,12.023,26]heptacosa-2,5,7(12),8,10,15,17,19(27),20(26),22-decaene-24,2'-cyclopropane]-16-amine (CID 178074307) is (1R,13R)-21-ethyl-1',1',10-trifluoro-4,13-dimethylspiro[14-oxa-4,5,17,21,22-pentazahexacyclo[18.5.1.115,19.02,6.07,12.023,26]heptacosa-2,5,7(12),8,10,15,17,19(27),20(26),22-decaene-24,2'-cyclopropane]-16-amine.
What is the SMILES notation for (1R,13R)-21-ethyl-1',1',10-trifluoro-4,13-dimethylspiro[14-oxa-4,5,17,21,22-pentazahexacyclo[18.5.1.115,19.02,6.07,12.023,26]heptacosa-2,5,7(12),8,10,15,17,19(27),20(26),22-decaene-24,2'-cyclopropane]-16-amine?
The canonical SMILES for (1R,13R)-21-ethyl-1',1',10-trifluoro-4,13-dimethylspiro[14-oxa-4,5,17,21,22-pentazahexacyclo[18.5.1.115,19.02,6.07,12.023,26]heptacosa-2,5,7(12),8,10,15,17,19(27),20(26),22-decaene-24,2'-cyclopropane]-16-amine is CCn1nc2c3c1-c1cnc(N)c(c1)O[C@H](C)c1cc(F)ccc1-c1nn(C)cc1[C@H]3CC21CC1(F)F.
What is the InChIKey of (1R,13R)-21-ethyl-1',1',10-trifluoro-4,13-dimethylspiro[14-oxa-4,5,17,21,22-pentazahexacyclo[18.5.1.115,19.02,6.07,12.023,26]heptacosa-2,5,7(12),8,10,15,17,19(27),20(26),22-decaene-24,2'-cyclopropane]-16-amine?
The InChIKey is QIJRRUANNLRGBO-LROZBGGLSA-N. The full InChI is InChI=1S/C27H25F3N6O/c1-4-36-23-14-7-20(25(31)32-10-14)37-13(2)17-8-15(28)5-6-16(17)22-19(11-35(3)33-22)18-9-26(12-27(26,29)30)24(34-36)21(18)23/h5-8,10-11,13,18H,4,9,12H2,1-3H3,(H2,31,32)/t13-,18-,26?/m1/s1.
What are the key properties of (1R,13R)-21-ethyl-1',1',10-trifluoro-4,13-dimethylspiro[14-oxa-4,5,17,21,22-pentazahexacyclo[18.5.1.115,19.02,6.07,12.023,26]heptacosa-2,5,7(12),8,10,15,17,19(27),20(26),22-decaene-24,2'-cyclopropane]-16-amine?
(1R,13R)-21-ethyl-1',1',10-trifluoro-4,13-dimethylspiro[14-oxa-4,5,17,21,22-pentazahexacyclo[18.5.1.115,19.02,6.07,12.023,26]heptacosa-2,5,7(12),8,10,15,17,19(27),20(26),22-decaene-24,2'-cyclopropane]-16-amine has a molecular weight of 506.53 g/mol, XLogP of 5.35, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,13R)-21-ethyl-1',1',10-trifluoro-4,13-dimethylspiro[14-oxa-4,5,17,21,22-pentazahexacyclo[18.5.1.115,19.02,6.07,12.023,26]heptacosa-2,5,7(12),8,10,15,17,19(27),20(26),22-decaene-24,2'-cyclopropane]-16-amine is sourced from PubChem (CID 178074307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).