(13R)-21-ethyl-10-fluoro-3,13-dimethyl-14-oxa-2,4,17,21,22-pentazahexacyclo[18.6.1.115,19.02,6.07,12.023,27]octacosa-3,5,7(12),8,10,15,17,19(28),20(27),22-decaen-16-amine

C26H27FN6O — CID 178074249

IUPAC(13R)-21-ethyl-10-fluoro-3,13-dimethyl-14-oxa-2,4,17,21,22-pentazahexacyclo[18.6.1.115,19.02,6.07,12.023,27]octacosa-3,5,7(12),8,10,15,17,19(28),20(27),22-decaen-16-amine
SMILESCCn1nc2c3c1-c1cnc(N)c(c1)O[C@H](C)c1cc(F)ccc1-c1cnc(C)n1C3CCC2
InChIInChI=1S/C26H27FN6O/c1-4-32-25-16-10-23(26(28)30-12-16)34-14(2)19-11-17(27)8-9-18(19)22-13-29-15(3)33(22)21-7-5-6-20(31-32)24(21)25/h8-14,21H,4-7H2,1-3H3,(H2,28,30)/t14-,21?/m1/s1
InChIKeyKZVQIGFYNHAATE-CKAQCJTGSA-N
MW458.54 g/mol
LogP5.24
Rot. Bonds1

About (13R)-21-ethyl-10-fluoro-3,13-dimethyl-14-oxa-2,4,17,21,22-pentazahexacyclo[18.6.1.115,19.02,6.07,12.023,27]octacosa-3,5,7(12),8,10,15,17,19(28),20(27),22-decaen-16-amine

(13R)-21-ethyl-10-fluoro-3,13-dimethyl-14-oxa-2,4,17,21,22-pentazahexacyclo[18.6.1.115,19.02,6.07,12.023,27]octacosa-3,5,7(12),8,10,15,17,19(28),20(27),22-decaen-16-amine (PubChem CID 178074249) has the molecular formula C26H27FN6O and a molecular weight of 458.54 g/mol. Its IUPAC name is (13R)-21-ethyl-10-fluoro-3,13-dimethyl-14-oxa-2,4,17,21,22-pentazahexacyclo[18.6.1.115,19.02,6.07,12.023,27]octacosa-3,5,7(12),8,10,15,17,19(28),20(27),22-decaen-16-amine.

Molecular Properties

Compound Name(13R)-21-ethyl-10-fluoro-3,13-dimethyl-14-oxa-2,4,17,21,22-pentazahexacyclo[18.6.1.115,19.02,6.07,12.023,27]octacosa-3,5,7(12),8,10,15,17,19(28),20(27),22-decaen-16-amine
PubChem CID178074249
Molecular FormulaC26H27FN6O
Molecular Weight458.54 g/mol
Exact Mass458.22
IUPAC Name(13R)-21-ethyl-10-fluoro-3,13-dimethyl-14-oxa-2,4,17,21,22-pentazahexacyclo[18.6.1.115,19.02,6.07,12.023,27]octacosa-3,5,7(12),8,10,15,17,19(28),20(27),22-decaen-16-amine
SMILESCCn1nc2c3c1-c1cnc(N)c(c1)O[C@H](C)c1cc(F)ccc1-c1cnc(C)n1C3CCC2
InChIInChI=1S/C26H27FN6O/c1-4-32-25-16-10-23(26(28)30-12-16)34-14(2)19-11-17(27)8-9-18(19)22-13-29-15(3)33(22)21-7-5-6-20(31-32)24(21)25/h8-14,21H,4-7H2,1-3H3,(H2,28,30)/t14-,21?/m1/s1
InChIKeyKZVQIGFYNHAATE-CKAQCJTGSA-N
XLogP5.24
TPSA83.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.54
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (13R)-21-ethyl-10-fluoro-3,13-dimethyl-14-oxa-2,4,17,21,22-pentazahexacyclo[18.6.1.115,19.02,6.07,12.023,27]octacosa-3,5,7(12),8,10,15,17,19(28),20(27),22-decaen-16-amine with MolForge

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Related Compounds

(13R)-21-ethyl-10-fluoro-13-methyl-14-oxa-2,4,5,17,21,22-hexazahexacyclo[18.5.1.115,19.02,6.07,12.023,26]heptacosa-3,5,7(12),8,10,15,17,19(27),20(26),22-decaen-16-amine
CID 178074355
(13R)-10-fluoro-4,13-dimethyl-21-propyl-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-decaen-16-amine
CID 178074260
(19R)-5-chloro-3-ethyl-16-fluoro-10,19-dimethyl-20-oxa-3,4,9,10,11,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaen-22-amine
CID 166560167
(8Z)-5-chloro-3-ethyl-13-fluoro-16-methyl-8-(methyliminomethyl)-17-oxa-3,4,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),4,8,10(15),11,13,18,20-nonaene-9,19-diamine
CID 176959074
(19R)-3-ethyl-16-fluoro-19-methyl-20-oxa-3,4,8,9,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,9,11,13(18),14,16,21,23-decaen-22-amine
CID 166560148
(1R,13R)-21-ethyl-10-fluoro-4,13,24-trimethyl-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-decaen-16-amine
CID 178074445
(19R)-3-ethyl-16-fluoro-19-methyl-20-oxa-10-thia-3,4,9,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaen-22-amine
CID 166560260
(1R,13R)-21-ethyl-10,24,24-trifluoro-4,13-dimethyl-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-decaen-16-amine
CID 178074251
(19R)-3-ethyl-16-fluoro-10,19-dimethyl-20-oxa-3,4,8,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,9,11,13(18),14,16,21,23-decaen-22-amine
CID 164718774
(1R,13R)-21-ethyl-10-fluoro-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 178074481
(19R)-3-ethyl-16-fluoro-10,19-dimethyl-20-oxa-3,4,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaen-22-amine
CID 164719344
(19R)-3-ethyl-16-fluoro-10,19-dimethyl-20-oxa-3,4,5,10,11,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaen-22-amine
CID 164719585

Frequently Asked Questions

What is the IUPAC name of (13R)-21-ethyl-10-fluoro-3,13-dimethyl-14-oxa-2,4,17,21,22-pentazahexacyclo[18.6.1.115,19.02,6.07,12.023,27]octacosa-3,5,7(12),8,10,15,17,19(28),20(27),22-decaen-16-amine?
The IUPAC name of (13R)-21-ethyl-10-fluoro-3,13-dimethyl-14-oxa-2,4,17,21,22-pentazahexacyclo[18.6.1.115,19.02,6.07,12.023,27]octacosa-3,5,7(12),8,10,15,17,19(28),20(27),22-decaen-16-amine (CID 178074249) is (13R)-21-ethyl-10-fluoro-3,13-dimethyl-14-oxa-2,4,17,21,22-pentazahexacyclo[18.6.1.115,19.02,6.07,12.023,27]octacosa-3,5,7(12),8,10,15,17,19(28),20(27),22-decaen-16-amine.
What is the SMILES notation for (13R)-21-ethyl-10-fluoro-3,13-dimethyl-14-oxa-2,4,17,21,22-pentazahexacyclo[18.6.1.115,19.02,6.07,12.023,27]octacosa-3,5,7(12),8,10,15,17,19(28),20(27),22-decaen-16-amine?
The canonical SMILES for (13R)-21-ethyl-10-fluoro-3,13-dimethyl-14-oxa-2,4,17,21,22-pentazahexacyclo[18.6.1.115,19.02,6.07,12.023,27]octacosa-3,5,7(12),8,10,15,17,19(28),20(27),22-decaen-16-amine is CCn1nc2c3c1-c1cnc(N)c(c1)O[C@H](C)c1cc(F)ccc1-c1cnc(C)n1C3CCC2.
What is the InChIKey of (13R)-21-ethyl-10-fluoro-3,13-dimethyl-14-oxa-2,4,17,21,22-pentazahexacyclo[18.6.1.115,19.02,6.07,12.023,27]octacosa-3,5,7(12),8,10,15,17,19(28),20(27),22-decaen-16-amine?
The InChIKey is KZVQIGFYNHAATE-CKAQCJTGSA-N. The full InChI is InChI=1S/C26H27FN6O/c1-4-32-25-16-10-23(26(28)30-12-16)34-14(2)19-11-17(27)8-9-18(19)22-13-29-15(3)33(22)21-7-5-6-20(31-32)24(21)25/h8-14,21H,4-7H2,1-3H3,(H2,28,30)/t14-,21?/m1/s1.
What are the key properties of (13R)-21-ethyl-10-fluoro-3,13-dimethyl-14-oxa-2,4,17,21,22-pentazahexacyclo[18.6.1.115,19.02,6.07,12.023,27]octacosa-3,5,7(12),8,10,15,17,19(28),20(27),22-decaen-16-amine?
(13R)-21-ethyl-10-fluoro-3,13-dimethyl-14-oxa-2,4,17,21,22-pentazahexacyclo[18.6.1.115,19.02,6.07,12.023,27]octacosa-3,5,7(12),8,10,15,17,19(28),20(27),22-decaen-16-amine has a molecular weight of 458.54 g/mol, XLogP of 5.24, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (13R)-21-ethyl-10-fluoro-3,13-dimethyl-14-oxa-2,4,17,21,22-pentazahexacyclo[18.6.1.115,19.02,6.07,12.023,27]octacosa-3,5,7(12),8,10,15,17,19(28),20(27),22-decaen-16-amine is sourced from PubChem (CID 178074249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).