N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-10-(morpholin-4-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine

C24H28F2N4O3S — CID 27632425

IUPACN-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-10-(morpholin-4-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
SMILESCOc1cc(CCNc2nc(CN3CCOCC3)nc3sc4c(c23)CCC4)ccc1OC(F)F
InChIInChI=1S/C24H28F2N4O3S/c1-31-18-13-15(5-6-17(18)33-24(25)26)7-8-27-22-21-16-3-2-4-19(16)34-23(21)29-20(28-22)14-30-9-11-32-12-10-30/h5-6,13,24H,2-4,7-12,14H2,1H3,(H,27,28,29)
InChIKeyUIHIXFLOTITYOH-UHFFFAOYSA-N
MW490.58 g/mol
LogP4.28
Rot. Bonds9

About N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-10-(morpholin-4-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine

N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-10-(morpholin-4-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine (PubChem CID 27632425) has the molecular formula C24H28F2N4O3S and a molecular weight of 490.58 g/mol. Its IUPAC name is N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-10-(morpholin-4-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine.

Molecular Properties

Compound NameN-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-10-(morpholin-4-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
PubChem CID27632425
Molecular FormulaC24H28F2N4O3S
Molecular Weight490.58 g/mol
Exact Mass490.19
IUPAC NameN-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-10-(morpholin-4-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
SMILESCOc1cc(CCNc2nc(CN3CCOCC3)nc3sc4c(c23)CCC4)ccc1OC(F)F
InChIInChI=1S/C24H28F2N4O3S/c1-31-18-13-15(5-6-17(18)33-24(25)26)7-8-27-22-21-16-3-2-4-19(16)34-23(21)29-20(28-22)14-30-9-11-32-12-10-30/h5-6,13,24H,2-4,7-12,14H2,1H3,(H,27,28,29)
InChIKeyUIHIXFLOTITYOH-UHFFFAOYSA-N
XLogP4.28
TPSA68.74 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.58
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-10-(morpholin-4-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine?
The IUPAC name of N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-10-(morpholin-4-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine (CID 27632425) is N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-10-(morpholin-4-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine.
What is the SMILES notation for N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-10-(morpholin-4-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine?
The canonical SMILES for N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-10-(morpholin-4-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine is COc1cc(CCNc2nc(CN3CCOCC3)nc3sc4c(c23)CCC4)ccc1OC(F)F.
What is the InChIKey of N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-10-(morpholin-4-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine?
The InChIKey is UIHIXFLOTITYOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F2N4O3S/c1-31-18-13-15(5-6-17(18)33-24(25)26)7-8-27-22-21-16-3-2-4-19(16)34-23(21)29-20(28-22)14-30-9-11-32-12-10-30/h5-6,13,24H,2-4,7-12,14H2,1H3,(H,27,28,29).
What are the key properties of N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-10-(morpholin-4-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine?
N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-10-(morpholin-4-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine has a molecular weight of 490.58 g/mol, XLogP of 4.28, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-10-(morpholin-4-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine is sourced from PubChem (CID 27632425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).