10-[4-(difluoromethoxy)-3-methoxyphenyl]-6-hydroxy-14-propan-2-yl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11(15)-pentaene-5,12-dione

C23H19F2N3O6 — CID 71706840

IUPAC10-[4-(difluoromethoxy)-3-methoxyphenyl]-6-hydroxy-14-propan-2-yl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11(15)-pentaene-5,12-dione
SMILESCOc1cc(-c2c3oc4c(O)c(=O)ccc4c3[nH]c3c2c(=O)[nH]n3C(C)C)ccc1OC(F)F
InChIInChI=1S/C23H19F2N3O6/c1-9(2)28-21-16(22(31)27-28)15(10-4-7-13(33-23(24)25)14(8-10)32-3)20-17(26-21)11-5-6-12(29)18(30)19(11)34-20/h4-9,23,26,30H,1-3H3,(H,27,31)
InChIKeyLFDAMTNSTPBVOS-UHFFFAOYSA-N
MW471.42 g/mol
LogP4.48
Rot. Bonds5

About 10-[4-(difluoromethoxy)-3-methoxyphenyl]-6-hydroxy-14-propan-2-yl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11(15)-pentaene-5,12-dione

10-[4-(difluoromethoxy)-3-methoxyphenyl]-6-hydroxy-14-propan-2-yl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11(15)-pentaene-5,12-dione (PubChem CID 71706840) has the molecular formula C23H19F2N3O6 and a molecular weight of 471.42 g/mol. Its IUPAC name is 10-[4-(difluoromethoxy)-3-methoxyphenyl]-6-hydroxy-14-propan-2-yl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11(15)-pentaene-5,12-dione.

Molecular Properties

Compound Name10-[4-(difluoromethoxy)-3-methoxyphenyl]-6-hydroxy-14-propan-2-yl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11(15)-pentaene-5,12-dione
PubChem CID71706840
Molecular FormulaC23H19F2N3O6
Molecular Weight471.42 g/mol
Exact Mass471.12
IUPAC Name10-[4-(difluoromethoxy)-3-methoxyphenyl]-6-hydroxy-14-propan-2-yl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11(15)-pentaene-5,12-dione
SMILESCOc1cc(-c2c3oc4c(O)c(=O)ccc4c3[nH]c3c2c(=O)[nH]n3C(C)C)ccc1OC(F)F
InChIInChI=1S/C23H19F2N3O6/c1-9(2)28-21-16(22(31)27-28)15(10-4-7-13(33-23(24)25)14(8-10)32-3)20-17(26-21)11-5-6-12(29)18(30)19(11)34-20/h4-9,23,26,30H,1-3H3,(H,27,31)
InChIKeyLFDAMTNSTPBVOS-UHFFFAOYSA-N
XLogP4.48
TPSA122.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.42
LogP ≤ 54.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 10-[4-(difluoromethoxy)-3-methoxyphenyl]-6-hydroxy-14-propan-2-yl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11(15)-pentaene-5,12-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-[4-(difluoromethoxy)-3-methoxyphenyl]-6-hydroxy-14-propan-2-yl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11(15)-pentaene-5,12-dione?
The IUPAC name of 10-[4-(difluoromethoxy)-3-methoxyphenyl]-6-hydroxy-14-propan-2-yl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11(15)-pentaene-5,12-dione (CID 71706840) is 10-[4-(difluoromethoxy)-3-methoxyphenyl]-6-hydroxy-14-propan-2-yl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11(15)-pentaene-5,12-dione.
What is the SMILES notation for 10-[4-(difluoromethoxy)-3-methoxyphenyl]-6-hydroxy-14-propan-2-yl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11(15)-pentaene-5,12-dione?
The canonical SMILES for 10-[4-(difluoromethoxy)-3-methoxyphenyl]-6-hydroxy-14-propan-2-yl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11(15)-pentaene-5,12-dione is COc1cc(-c2c3oc4c(O)c(=O)ccc4c3[nH]c3c2c(=O)[nH]n3C(C)C)ccc1OC(F)F.
What is the InChIKey of 10-[4-(difluoromethoxy)-3-methoxyphenyl]-6-hydroxy-14-propan-2-yl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11(15)-pentaene-5,12-dione?
The InChIKey is LFDAMTNSTPBVOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F2N3O6/c1-9(2)28-21-16(22(31)27-28)15(10-4-7-13(33-23(24)25)14(8-10)32-3)20-17(26-21)11-5-6-12(29)18(30)19(11)34-20/h4-9,23,26,30H,1-3H3,(H,27,31).
What are the key properties of 10-[4-(difluoromethoxy)-3-methoxyphenyl]-6-hydroxy-14-propan-2-yl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11(15)-pentaene-5,12-dione?
10-[4-(difluoromethoxy)-3-methoxyphenyl]-6-hydroxy-14-propan-2-yl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11(15)-pentaene-5,12-dione has a molecular weight of 471.42 g/mol, XLogP of 4.48, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[4-(difluoromethoxy)-3-methoxyphenyl]-6-hydroxy-14-propan-2-yl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11(15)-pentaene-5,12-dione is sourced from PubChem (CID 71706840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).