11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-[(2-methoxy-4-pyridinyl)methyl]-4-(morpholin-4-ylmethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one

C29H30F2N6O5 — CID 90051204

IUPAC11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-[(2-methoxy-4-pyridinyl)methyl]-4-(morpholin-4-ylmethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one
SMILESCOc1cc(CN2C(=O)N(c3c(F)c(OC)cc(OC)c3F)Cc3cnc4[nH]c(CN5CCOCC5)cc4c32)ccn1
InChIInChI=1S/C29H30F2N6O5/c1-39-21-12-22(40-2)25(31)27(24(21)30)37-15-18-13-33-28-20(11-19(34-28)16-35-6-8-42-9-7-35)26(18)36(29(37)38)14-17-4-5-32-23(10-17)41-3/h4-5,10-13H,6-9,14-16H2,1-3H3,(H,33,34)
InChIKeyYKEMSBPURCMYKG-UHFFFAOYSA-N
MW580.59 g/mol
LogP4.24
Rot. Bonds8

About 11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-[(2-methoxy-4-pyridinyl)methyl]-4-(morpholin-4-ylmethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one

11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-[(2-methoxy-4-pyridinyl)methyl]-4-(morpholin-4-ylmethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one (PubChem CID 90051204) has the molecular formula C29H30F2N6O5 and a molecular weight of 580.59 g/mol. Its IUPAC name is 11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-[(2-methoxy-4-pyridinyl)methyl]-4-(morpholin-4-ylmethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one.

Molecular Properties

Compound Name11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-[(2-methoxy-4-pyridinyl)methyl]-4-(morpholin-4-ylmethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one
PubChem CID90051204
Molecular FormulaC29H30F2N6O5
Molecular Weight580.59 g/mol
Exact Mass580.22
IUPAC Name11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-[(2-methoxy-4-pyridinyl)methyl]-4-(morpholin-4-ylmethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one
SMILESCOc1cc(CN2C(=O)N(c3c(F)c(OC)cc(OC)c3F)Cc3cnc4[nH]c(CN5CCOCC5)cc4c32)ccn1
InChIInChI=1S/C29H30F2N6O5/c1-39-21-12-22(40-2)25(31)27(24(21)30)37-15-18-13-33-28-20(11-19(34-28)16-35-6-8-42-9-7-35)26(18)36(29(37)38)14-17-4-5-32-23(10-17)41-3/h4-5,10-13H,6-9,14-16H2,1-3H3,(H,33,34)
InChIKeyYKEMSBPURCMYKG-UHFFFAOYSA-N
XLogP4.24
TPSA105.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.59
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-[(2-methoxy-4-pyridinyl)methyl]-4-(morpholin-4-ylmethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-[(2-methoxy-4-pyridinyl)methyl]-4-(morpholin-4-ylmethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one?
The IUPAC name of 11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-[(2-methoxy-4-pyridinyl)methyl]-4-(morpholin-4-ylmethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one (CID 90051204) is 11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-[(2-methoxy-4-pyridinyl)methyl]-4-(morpholin-4-ylmethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one.
What is the SMILES notation for 11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-[(2-methoxy-4-pyridinyl)methyl]-4-(morpholin-4-ylmethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one?
The canonical SMILES for 11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-[(2-methoxy-4-pyridinyl)methyl]-4-(morpholin-4-ylmethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one is COc1cc(CN2C(=O)N(c3c(F)c(OC)cc(OC)c3F)Cc3cnc4[nH]c(CN5CCOCC5)cc4c32)ccn1.
What is the InChIKey of 11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-[(2-methoxy-4-pyridinyl)methyl]-4-(morpholin-4-ylmethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one?
The InChIKey is YKEMSBPURCMYKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F2N6O5/c1-39-21-12-22(40-2)25(31)27(24(21)30)37-15-18-13-33-28-20(11-19(34-28)16-35-6-8-42-9-7-35)26(18)36(29(37)38)14-17-4-5-32-23(10-17)41-3/h4-5,10-13H,6-9,14-16H2,1-3H3,(H,33,34).
What are the key properties of 11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-[(2-methoxy-4-pyridinyl)methyl]-4-(morpholin-4-ylmethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one?
11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-[(2-methoxy-4-pyridinyl)methyl]-4-(morpholin-4-ylmethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one has a molecular weight of 580.59 g/mol, XLogP of 4.24, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-[(2-methoxy-4-pyridinyl)methyl]-4-(morpholin-4-ylmethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one is sourced from PubChem (CID 90051204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).