3-ethyl-16,19-dimethyl-10-(trifluoromethyl)-20-oxa-3,4,5,11,12,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,10,13(18),14,16,21,23-decaen-22-amine

C23H22F3N7O — CID 164949060

IUPAC3-ethyl-16,19-dimethyl-10-(trifluoromethyl)-20-oxa-3,4,5,11,12,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,10,13(18),14,16,21,23-decaen-22-amine
SMILESCCn1nnc2c1-c1cnc(N)c(c1)OC(C)c1cc(C)ccc1-n1nc(C(F)(F)F)cc1C2
InChIInChI=1S/C23H22F3N7O/c1-4-32-21-14-8-19(22(27)28-11-14)34-13(3)16-7-12(2)5-6-18(16)33-15(9-17(21)29-31-32)10-20(30-33)23(24,25)26/h5-8,10-11,13H,4,9H2,1-3H3,(H2,27,28)
InChIKeyUKICKOLLPGCZPS-UHFFFAOYSA-N
MW469.47 g/mol
LogP4.50
Rot. Bonds1

About 3-ethyl-16,19-dimethyl-10-(trifluoromethyl)-20-oxa-3,4,5,11,12,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,10,13(18),14,16,21,23-decaen-22-amine

3-ethyl-16,19-dimethyl-10-(trifluoromethyl)-20-oxa-3,4,5,11,12,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,10,13(18),14,16,21,23-decaen-22-amine (PubChem CID 164949060) has the molecular formula C23H22F3N7O and a molecular weight of 469.47 g/mol. Its IUPAC name is 3-ethyl-16,19-dimethyl-10-(trifluoromethyl)-20-oxa-3,4,5,11,12,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,10,13(18),14,16,21,23-decaen-22-amine.

Molecular Properties

Compound Name3-ethyl-16,19-dimethyl-10-(trifluoromethyl)-20-oxa-3,4,5,11,12,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,10,13(18),14,16,21,23-decaen-22-amine
PubChem CID164949060
Molecular FormulaC23H22F3N7O
Molecular Weight469.47 g/mol
Exact Mass469.18
IUPAC Name3-ethyl-16,19-dimethyl-10-(trifluoromethyl)-20-oxa-3,4,5,11,12,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,10,13(18),14,16,21,23-decaen-22-amine
SMILESCCn1nnc2c1-c1cnc(N)c(c1)OC(C)c1cc(C)ccc1-n1nc(C(F)(F)F)cc1C2
InChIInChI=1S/C23H22F3N7O/c1-4-32-21-14-8-19(22(27)28-11-14)34-13(3)16-7-12(2)5-6-18(16)33-15(9-17(21)29-31-32)10-20(30-33)23(24,25)26/h5-8,10-11,13H,4,9H2,1-3H3,(H2,27,28)
InChIKeyUKICKOLLPGCZPS-UHFFFAOYSA-N
XLogP4.50
TPSA96.67 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.47
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-ethyl-16,19-dimethyl-10-(trifluoromethyl)-20-oxa-3,4,5,11,12,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,10,13(18),14,16,21,23-decaen-22-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-16,19-dimethyl-10-(trifluoromethyl)-20-oxa-3,4,5,11,12,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,10,13(18),14,16,21,23-decaen-22-amine?
The IUPAC name of 3-ethyl-16,19-dimethyl-10-(trifluoromethyl)-20-oxa-3,4,5,11,12,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,10,13(18),14,16,21,23-decaen-22-amine (CID 164949060) is 3-ethyl-16,19-dimethyl-10-(trifluoromethyl)-20-oxa-3,4,5,11,12,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,10,13(18),14,16,21,23-decaen-22-amine.
What is the SMILES notation for 3-ethyl-16,19-dimethyl-10-(trifluoromethyl)-20-oxa-3,4,5,11,12,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,10,13(18),14,16,21,23-decaen-22-amine?
The canonical SMILES for 3-ethyl-16,19-dimethyl-10-(trifluoromethyl)-20-oxa-3,4,5,11,12,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,10,13(18),14,16,21,23-decaen-22-amine is CCn1nnc2c1-c1cnc(N)c(c1)OC(C)c1cc(C)ccc1-n1nc(C(F)(F)F)cc1C2.
What is the InChIKey of 3-ethyl-16,19-dimethyl-10-(trifluoromethyl)-20-oxa-3,4,5,11,12,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,10,13(18),14,16,21,23-decaen-22-amine?
The InChIKey is UKICKOLLPGCZPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N7O/c1-4-32-21-14-8-19(22(27)28-11-14)34-13(3)16-7-12(2)5-6-18(16)33-15(9-17(21)29-31-32)10-20(30-33)23(24,25)26/h5-8,10-11,13H,4,9H2,1-3H3,(H2,27,28).
What are the key properties of 3-ethyl-16,19-dimethyl-10-(trifluoromethyl)-20-oxa-3,4,5,11,12,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,10,13(18),14,16,21,23-decaen-22-amine?
3-ethyl-16,19-dimethyl-10-(trifluoromethyl)-20-oxa-3,4,5,11,12,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,10,13(18),14,16,21,23-decaen-22-amine has a molecular weight of 469.47 g/mol, XLogP of 4.50, 1 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-16,19-dimethyl-10-(trifluoromethyl)-20-oxa-3,4,5,11,12,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,10,13(18),14,16,21,23-decaen-22-amine is sourced from PubChem (CID 164949060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).