(13R)-21-ethyl-10-fluoro-4,13-dimethyl-24-(oxetan-3-yl)-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

C28H29FN6O2 — CID 178074306

IUPAC(13R)-21-ethyl-10-fluoro-4,13-dimethyl-24-(oxetan-3-yl)-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
SMILESCCn1nc2c3c1-c1cnc(N)c(c1)O[C@H](C)c1cc(F)ccc1-c1nn(C)cc1C3CC2C1COC1
InChIInChI=1S/C28H29FN6O2/c1-4-35-27-15-7-23(28(30)31-10-15)37-14(2)19-8-17(29)5-6-18(19)25-22(11-34(3)32-25)21-9-20(16-12-36-13-16)26(33-35)24(21)27/h5-8,10-11,14,16,20-21H,4,9,12-13H2,1-3H3,(H2,30,31)/t14-,20?,21?/m1/s1
InChIKeyQTDFFKDYNJYZMZ-OZJRSANCSA-N
MW500.58 g/mol
LogP4.81
Rot. Bonds2

About (13R)-21-ethyl-10-fluoro-4,13-dimethyl-24-(oxetan-3-yl)-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

(13R)-21-ethyl-10-fluoro-4,13-dimethyl-24-(oxetan-3-yl)-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 (PubChem CID 178074306) has the molecular formula C28H29FN6O2 and a molecular weight of 500.58 g/mol. Its IUPAC name is (13R)-21-ethyl-10-fluoro-4,13-dimethyl-24-(oxetan-3-yl)-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.

Molecular Properties

Compound Name(13R)-21-ethyl-10-fluoro-4,13-dimethyl-24-(oxetan-3-yl)-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
PubChem CID178074306
Molecular FormulaC28H29FN6O2
Molecular Weight500.58 g/mol
Exact Mass500.23
IUPAC Name(13R)-21-ethyl-10-fluoro-4,13-dimethyl-24-(oxetan-3-yl)-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
SMILESCCn1nc2c3c1-c1cnc(N)c(c1)O[C@H](C)c1cc(F)ccc1-c1nn(C)cc1C3CC2C1COC1
InChIInChI=1S/C28H29FN6O2/c1-4-35-27-15-7-23(28(30)31-10-15)37-14(2)19-8-17(29)5-6-18(19)25-22(11-34(3)32-25)21-9-20(16-12-36-13-16)26(33-35)24(21)27/h5-8,10-11,14,16,20-21H,4,9,12-13H2,1-3H3,(H2,30,31)/t14-,20?,21?/m1/s1
InChIKeyQTDFFKDYNJYZMZ-OZJRSANCSA-N
XLogP4.81
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 ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (13R)-21-ethyl-10-fluoro-4,13-dimethyl-24-(oxetan-3-yl)-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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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
(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
(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
(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
(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
(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)-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
(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
(1R,13R)-21-(cyclopropylmethyl)-10-fluoro-4,13-dimethyl-14-oxa-4,5,17,22,23-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),21-decaen-16-amine
CID 178074453
(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
(19R)-22-amino-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-7-ol
CID 170792008

Frequently Asked Questions

What is the IUPAC name of (13R)-21-ethyl-10-fluoro-4,13-dimethyl-24-(oxetan-3-yl)-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?
The IUPAC name of (13R)-21-ethyl-10-fluoro-4,13-dimethyl-24-(oxetan-3-yl)-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 178074306) is (13R)-21-ethyl-10-fluoro-4,13-dimethyl-24-(oxetan-3-yl)-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.
What is the SMILES notation for (13R)-21-ethyl-10-fluoro-4,13-dimethyl-24-(oxetan-3-yl)-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?
The canonical SMILES for (13R)-21-ethyl-10-fluoro-4,13-dimethyl-24-(oxetan-3-yl)-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 is CCn1nc2c3c1-c1cnc(N)c(c1)O[C@H](C)c1cc(F)ccc1-c1nn(C)cc1C3CC2C1COC1.
What is the InChIKey of (13R)-21-ethyl-10-fluoro-4,13-dimethyl-24-(oxetan-3-yl)-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?
The InChIKey is QTDFFKDYNJYZMZ-OZJRSANCSA-N. The full InChI is InChI=1S/C28H29FN6O2/c1-4-35-27-15-7-23(28(30)31-10-15)37-14(2)19-8-17(29)5-6-18(19)25-22(11-34(3)32-25)21-9-20(16-12-36-13-16)26(33-35)24(21)27/h5-8,10-11,14,16,20-21H,4,9,12-13H2,1-3H3,(H2,30,31)/t14-,20?,21?/m1/s1.
What are the key properties of (13R)-21-ethyl-10-fluoro-4,13-dimethyl-24-(oxetan-3-yl)-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?
(13R)-21-ethyl-10-fluoro-4,13-dimethyl-24-(oxetan-3-yl)-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 has a molecular weight of 500.58 g/mol, XLogP of 4.81, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (13R)-21-ethyl-10-fluoro-4,13-dimethyl-24-(oxetan-3-yl)-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 is sourced from PubChem (CID 178074306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).