13-cyclobutyl-11-(2,6-difluoro-3,5-dimethoxyphenyl)-4-[2-(2-hydroxyethylamino)ethyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one

C25H29F2N5O4 — CID 148894098

IUPAC13-cyclobutyl-11-(2,6-difluoro-3,5-dimethoxyphenyl)-4-[2-(2-hydroxyethylamino)ethyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one
SMILESCOc1cc(OC)c(F)c(N2Cc3cnc4[nH]c(CCNCCO)cc4c3N(C3CCC3)C2=O)c1F
InChIInChI=1S/C25H29F2N5O4/c1-35-18-11-19(36-2)21(27)23(20(18)26)31-13-14-12-29-24-17(10-15(30-24)6-7-28-8-9-33)22(14)32(25(31)34)16-4-3-5-16/h10-12,16,28,33H,3-9,13H2,1-2H3,(H,29,30)
InChIKeyPFNCJUQKPZRKBA-UHFFFAOYSA-N
MW501.53 g/mol
LogP3.48
Rot. Bonds9

About 13-cyclobutyl-11-(2,6-difluoro-3,5-dimethoxyphenyl)-4-[2-(2-hydroxyethylamino)ethyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one

13-cyclobutyl-11-(2,6-difluoro-3,5-dimethoxyphenyl)-4-[2-(2-hydroxyethylamino)ethyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one (PubChem CID 148894098) has the molecular formula C25H29F2N5O4 and a molecular weight of 501.53 g/mol. Its IUPAC name is 13-cyclobutyl-11-(2,6-difluoro-3,5-dimethoxyphenyl)-4-[2-(2-hydroxyethylamino)ethyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one.

Molecular Properties

Compound Name13-cyclobutyl-11-(2,6-difluoro-3,5-dimethoxyphenyl)-4-[2-(2-hydroxyethylamino)ethyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one
PubChem CID148894098
Molecular FormulaC25H29F2N5O4
Molecular Weight501.53 g/mol
Exact Mass501.22
IUPAC Name13-cyclobutyl-11-(2,6-difluoro-3,5-dimethoxyphenyl)-4-[2-(2-hydroxyethylamino)ethyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one
SMILESCOc1cc(OC)c(F)c(N2Cc3cnc4[nH]c(CCNCCO)cc4c3N(C3CCC3)C2=O)c1F
InChIInChI=1S/C25H29F2N5O4/c1-35-18-11-19(36-2)21(27)23(20(18)26)31-13-14-12-29-24-17(10-15(30-24)6-7-28-8-9-33)22(14)32(25(31)34)16-4-3-5-16/h10-12,16,28,33H,3-9,13H2,1-2H3,(H,29,30)
InChIKeyPFNCJUQKPZRKBA-UHFFFAOYSA-N
XLogP3.48
TPSA102.95 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.53
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 13-cyclobutyl-11-(2,6-difluoro-3,5-dimethoxyphenyl)-4-[2-(2-hydroxyethylamino)ethyl]-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 13-cyclobutyl-11-(2,6-difluoro-3,5-dimethoxyphenyl)-4-[2-(2-hydroxyethylamino)ethyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one?
The IUPAC name of 13-cyclobutyl-11-(2,6-difluoro-3,5-dimethoxyphenyl)-4-[2-(2-hydroxyethylamino)ethyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one (CID 148894098) is 13-cyclobutyl-11-(2,6-difluoro-3,5-dimethoxyphenyl)-4-[2-(2-hydroxyethylamino)ethyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one.
What is the SMILES notation for 13-cyclobutyl-11-(2,6-difluoro-3,5-dimethoxyphenyl)-4-[2-(2-hydroxyethylamino)ethyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one?
The canonical SMILES for 13-cyclobutyl-11-(2,6-difluoro-3,5-dimethoxyphenyl)-4-[2-(2-hydroxyethylamino)ethyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one is COc1cc(OC)c(F)c(N2Cc3cnc4[nH]c(CCNCCO)cc4c3N(C3CCC3)C2=O)c1F.
What is the InChIKey of 13-cyclobutyl-11-(2,6-difluoro-3,5-dimethoxyphenyl)-4-[2-(2-hydroxyethylamino)ethyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one?
The InChIKey is PFNCJUQKPZRKBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F2N5O4/c1-35-18-11-19(36-2)21(27)23(20(18)26)31-13-14-12-29-24-17(10-15(30-24)6-7-28-8-9-33)22(14)32(25(31)34)16-4-3-5-16/h10-12,16,28,33H,3-9,13H2,1-2H3,(H,29,30).
What are the key properties of 13-cyclobutyl-11-(2,6-difluoro-3,5-dimethoxyphenyl)-4-[2-(2-hydroxyethylamino)ethyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one?
13-cyclobutyl-11-(2,6-difluoro-3,5-dimethoxyphenyl)-4-[2-(2-hydroxyethylamino)ethyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one has a molecular weight of 501.53 g/mol, XLogP of 3.48, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 13-cyclobutyl-11-(2,6-difluoro-3,5-dimethoxyphenyl)-4-[2-(2-hydroxyethylamino)ethyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one is sourced from PubChem (CID 148894098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).