(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

C26H27FN6O — CID 178074445

IUPAC(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
SMILESCCn1nc2c3c1-c1cnc(N)c(c1)O[C@H](C)c1cc(F)ccc1-c1nn(C)cc1[C@H]3CC2C
InChIInChI=1S/C26H27FN6O/c1-5-33-25-15-9-21(26(28)29-11-15)34-14(3)18-10-16(27)6-7-17(18)24-20(12-32(4)30-24)19-8-13(2)23(31-33)22(19)25/h6-7,9-14,19H,5,8H2,1-4H3,(H2,28,29)/t13?,14-,19-/m1/s1
InChIKeyFNSCPJXKHASTPV-SCDSDKBDSA-N
MW458.54 g/mol
LogP5.18
Rot. Bonds1

About (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

(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 (PubChem CID 178074445) has the molecular formula C26H27FN6O and a molecular weight of 458.54 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID178074445
Molecular FormulaC26H27FN6O
Molecular Weight458.54 g/mol
Exact Mass458.22
IUPAC Name(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
SMILESCCn1nc2c3c1-c1cnc(N)c(c1)O[C@H](C)c1cc(F)ccc1-c1nn(C)cc1[C@H]3CC2C
InChIInChI=1S/C26H27FN6O/c1-5-33-25-15-9-21(26(28)29-11-15)34-14(3)18-10-16(27)6-7-17(18)24-20(12-32(4)30-24)19-8-13(2)23(31-33)22(19)25/h6-7,9-14,19H,5,8H2,1-4H3,(H2,28,29)/t13?,14-,19-/m1/s1
InChIKeyFNSCPJXKHASTPV-SCDSDKBDSA-N
XLogP5.18
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 ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCn1nc2c3c1-c1cnc(N)c(c1)O[C@H](C)c1cc(F)ccc1-c1nn(C)cc1[C@H]3CC2C.
What is the InChIKey of (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?
The InChIKey is FNSCPJXKHASTPV-SCDSDKBDSA-N. The full InChI is InChI=1S/C26H27FN6O/c1-5-33-25-15-9-21(26(28)29-11-15)34-14(3)18-10-16(27)6-7-17(18)24-20(12-32(4)30-24)19-8-13(2)23(31-33)22(19)25/h6-7,9-14,19H,5,8H2,1-4H3,(H2,28,29)/t13?,14-,19-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 458.54 g/mol, XLogP of 5.18, 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-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 is sourced from PubChem (CID 178074445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).