(1R,13R)-21-ethyl-10-fluoro-2'-methoxy-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-24,1'-cyclopropane]-16-amine

C28H29FN6O2 — CID 178074485

IUPAC(1R,13R)-21-ethyl-10-fluoro-2'-methoxy-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-24,1'-cyclopropane]-16-amine
SMILESCCn1nc2c3c1-c1cnc(N)c(c1)O[C@H](C)c1cc(F)ccc1-c1nn(C)cc1[C@H]3CC21CC1OC
InChIInChI=1S/C28H29FN6O2/c1-5-35-25-15-8-21(27(30)31-12-15)37-14(2)18-9-16(29)6-7-17(18)24-20(13-34(3)32-24)19-10-28(11-22(28)36-4)26(33-35)23(19)25/h6-9,12-14,19,22H,5,10-11H2,1-4H3,(H2,30,31)/t14-,19-,22?,28?/m1/s1
InChIKeySZRKODBQCJCFJP-YEFWMPQKSA-N
MW500.58 g/mol
LogP4.73
Rot. Bonds2

About (1R,13R)-21-ethyl-10-fluoro-2'-methoxy-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-24,1'-cyclopropane]-16-amine

(1R,13R)-21-ethyl-10-fluoro-2'-methoxy-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-24,1'-cyclopropane]-16-amine (PubChem CID 178074485) has the molecular formula C28H29FN6O2 and a molecular weight of 500.58 g/mol. Its IUPAC name is (1R,13R)-21-ethyl-10-fluoro-2'-methoxy-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-24,1'-cyclopropane]-16-amine.

Molecular Properties

Compound Name(1R,13R)-21-ethyl-10-fluoro-2'-methoxy-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-24,1'-cyclopropane]-16-amine
PubChem CID178074485
Molecular FormulaC28H29FN6O2
Molecular Weight500.58 g/mol
Exact Mass500.23
IUPAC Name(1R,13R)-21-ethyl-10-fluoro-2'-methoxy-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-24,1'-cyclopropane]-16-amine
SMILESCCn1nc2c3c1-c1cnc(N)c(c1)O[C@H](C)c1cc(F)ccc1-c1nn(C)cc1[C@H]3CC21CC1OC
InChIInChI=1S/C28H29FN6O2/c1-5-35-25-15-8-21(27(30)31-12-15)37-14(2)18-9-16(29)6-7-17(18)24-20(13-34(3)32-24)19-10-28(11-22(28)36-4)26(33-35)23(19)25/h6-9,12-14,19,22H,5,10-11H2,1-4H3,(H2,30,31)/t14-,19-,22?,28?/m1/s1
InChIKeySZRKODBQCJCFJP-YEFWMPQKSA-N
XLogP4.73
TPSA93.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.58
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (1R,13R)-21-ethyl-10-fluoro-2'-methoxy-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-24,1'-cyclopropane]-16-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,13R)-21-ethyl-10-fluoro-2'-methoxy-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-24,1'-cyclopropane]-16-amine?
The IUPAC name of (1R,13R)-21-ethyl-10-fluoro-2'-methoxy-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-24,1'-cyclopropane]-16-amine (CID 178074485) is (1R,13R)-21-ethyl-10-fluoro-2'-methoxy-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-24,1'-cyclopropane]-16-amine.
What is the SMILES notation for (1R,13R)-21-ethyl-10-fluoro-2'-methoxy-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-24,1'-cyclopropane]-16-amine?
The canonical SMILES for (1R,13R)-21-ethyl-10-fluoro-2'-methoxy-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-24,1'-cyclopropane]-16-amine is CCn1nc2c3c1-c1cnc(N)c(c1)O[C@H](C)c1cc(F)ccc1-c1nn(C)cc1[C@H]3CC21CC1OC.
What is the InChIKey of (1R,13R)-21-ethyl-10-fluoro-2'-methoxy-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-24,1'-cyclopropane]-16-amine?
The InChIKey is SZRKODBQCJCFJP-YEFWMPQKSA-N. The full InChI is InChI=1S/C28H29FN6O2/c1-5-35-25-15-8-21(27(30)31-12-15)37-14(2)18-9-16(29)6-7-17(18)24-20(13-34(3)32-24)19-10-28(11-22(28)36-4)26(33-35)23(19)25/h6-9,12-14,19,22H,5,10-11H2,1-4H3,(H2,30,31)/t14-,19-,22?,28?/m1/s1.
What are the key properties of (1R,13R)-21-ethyl-10-fluoro-2'-methoxy-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-24,1'-cyclopropane]-16-amine?
(1R,13R)-21-ethyl-10-fluoro-2'-methoxy-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-24,1'-cyclopropane]-16-amine has a molecular weight of 500.58 g/mol, XLogP of 4.73, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,13R)-21-ethyl-10-fluoro-2'-methoxy-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-24,1'-cyclopropane]-16-amine is sourced from PubChem (CID 178074485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).