10-(difluoromethyl)-3-ethyl-16,19-dimethyl-20-oxa-3,4,11,12,23-pentazapentacyclo[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

C24H24F2N6O — CID 165017162

IUPAC10-(difluoromethyl)-3-ethyl-16,19-dimethyl-20-oxa-3,4,11,12,23-pentazapentacyclo[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
SMILESCCn1ncc2c1-c1cnc(N)c(c1)OC(C)c1cc(C)ccc1-n1nc(C(F)F)cc1C2
InChIInChI=1S/C24H24F2N6O/c1-4-31-22-15(12-29-31)8-17-10-19(23(25)26)30-32(17)20-6-5-13(2)7-18(20)14(3)33-21-9-16(22)11-28-24(21)27/h5-7,9-12,14,23H,4,8H2,1-3H3,(H2,27,28)
InChIKeyOLGSMLDCDUQFMC-UHFFFAOYSA-N
MW450.49 g/mol
LogP5.02
Rot. Bonds2

About 10-(difluoromethyl)-3-ethyl-16,19-dimethyl-20-oxa-3,4,11,12,23-pentazapentacyclo[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

10-(difluoromethyl)-3-ethyl-16,19-dimethyl-20-oxa-3,4,11,12,23-pentazapentacyclo[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 165017162) has the molecular formula C24H24F2N6O and a molecular weight of 450.49 g/mol. Its IUPAC name is 10-(difluoromethyl)-3-ethyl-16,19-dimethyl-20-oxa-3,4,11,12,23-pentazapentacyclo[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 Name10-(difluoromethyl)-3-ethyl-16,19-dimethyl-20-oxa-3,4,11,12,23-pentazapentacyclo[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 CID165017162
Molecular FormulaC24H24F2N6O
Molecular Weight450.49 g/mol
Exact Mass450.20
IUPAC Name10-(difluoromethyl)-3-ethyl-16,19-dimethyl-20-oxa-3,4,11,12,23-pentazapentacyclo[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
SMILESCCn1ncc2c1-c1cnc(N)c(c1)OC(C)c1cc(C)ccc1-n1nc(C(F)F)cc1C2
InChIInChI=1S/C24H24F2N6O/c1-4-31-22-15(12-29-31)8-17-10-19(23(25)26)30-32(17)20-6-5-13(2)7-18(20)14(3)33-21-9-16(22)11-28-24(21)27/h5-7,9-12,14,23H,4,8H2,1-3H3,(H2,27,28)
InChIKeyOLGSMLDCDUQFMC-UHFFFAOYSA-N
XLogP5.02
TPSA83.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.49
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 10-(difluoromethyl)-3-ethyl-16,19-dimethyl-20-oxa-3,4,11,12,23-pentazapentacyclo[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 10-(difluoromethyl)-3-ethyl-16,19-dimethyl-20-oxa-3,4,11,12,23-pentazapentacyclo[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 10-(difluoromethyl)-3-ethyl-16,19-dimethyl-20-oxa-3,4,11,12,23-pentazapentacyclo[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 165017162) is 10-(difluoromethyl)-3-ethyl-16,19-dimethyl-20-oxa-3,4,11,12,23-pentazapentacyclo[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 10-(difluoromethyl)-3-ethyl-16,19-dimethyl-20-oxa-3,4,11,12,23-pentazapentacyclo[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 10-(difluoromethyl)-3-ethyl-16,19-dimethyl-20-oxa-3,4,11,12,23-pentazapentacyclo[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 CCn1ncc2c1-c1cnc(N)c(c1)OC(C)c1cc(C)ccc1-n1nc(C(F)F)cc1C2.
What is the InChIKey of 10-(difluoromethyl)-3-ethyl-16,19-dimethyl-20-oxa-3,4,11,12,23-pentazapentacyclo[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 OLGSMLDCDUQFMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F2N6O/c1-4-31-22-15(12-29-31)8-17-10-19(23(25)26)30-32(17)20-6-5-13(2)7-18(20)14(3)33-21-9-16(22)11-28-24(21)27/h5-7,9-12,14,23H,4,8H2,1-3H3,(H2,27,28).
What are the key properties of 10-(difluoromethyl)-3-ethyl-16,19-dimethyl-20-oxa-3,4,11,12,23-pentazapentacyclo[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?
10-(difluoromethyl)-3-ethyl-16,19-dimethyl-20-oxa-3,4,11,12,23-pentazapentacyclo[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 450.49 g/mol, XLogP of 5.02, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(difluoromethyl)-3-ethyl-16,19-dimethyl-20-oxa-3,4,11,12,23-pentazapentacyclo[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 165017162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).