N-[amino-[7-[(2,4-dimethoxyphenyl)methyl]-4-methyl-2,5,7,9-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),3,5,8,10-pentaen-12-yl]methylidene]-3-cyclobutyl-5-fluoropyridine-4-carboxamide

C29H28FN7O3 — CID 118388837

IUPACN-[amino-[7-[(2,4-dimethoxyphenyl)methyl]-4-methyl-2,5,7,9-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),3,5,8,10-pentaen-12-yl]methylidene]-3-cyclobutyl-5-fluoropyridine-4-carboxamide
SMILESCOc1ccc(Cn2c3nccc(/C(N)=N/C(=O)c4c(F)cncc4C4CCC4)c3n3cc(C)nc23)c(OC)c1
InChIInChI=1S/C29H28FN7O3/c1-16-14-36-25-20(26(31)35-28(38)24-21(17-5-4-6-17)12-32-13-22(24)30)9-10-33-27(25)37(29(36)34-16)15-18-7-8-19(39-2)11-23(18)40-3/h7-14,17H,4-6,15H2,1-3H3,(H2,31,35,38)
InChIKeyUCYQAWVMCLWQBS-UHFFFAOYSA-N
MW541.59 g/mol
LogP4.41
Rot. Bonds7

About N-[amino-[7-[(2,4-dimethoxyphenyl)methyl]-4-methyl-2,5,7,9-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),3,5,8,10-pentaen-12-yl]methylidene]-3-cyclobutyl-5-fluoropyridine-4-carboxamide

N-[amino-[7-[(2,4-dimethoxyphenyl)methyl]-4-methyl-2,5,7,9-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),3,5,8,10-pentaen-12-yl]methylidene]-3-cyclobutyl-5-fluoropyridine-4-carboxamide (PubChem CID 118388837) has the molecular formula C29H28FN7O3 and a molecular weight of 541.59 g/mol. Its IUPAC name is N-[amino-[7-[(2,4-dimethoxyphenyl)methyl]-4-methyl-2,5,7,9-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),3,5,8,10-pentaen-12-yl]methylidene]-3-cyclobutyl-5-fluoropyridine-4-carboxamide.

Molecular Properties

Compound NameN-[amino-[7-[(2,4-dimethoxyphenyl)methyl]-4-methyl-2,5,7,9-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),3,5,8,10-pentaen-12-yl]methylidene]-3-cyclobutyl-5-fluoropyridine-4-carboxamide
PubChem CID118388837
Molecular FormulaC29H28FN7O3
Molecular Weight541.59 g/mol
Exact Mass541.22
IUPAC NameN-[amino-[7-[(2,4-dimethoxyphenyl)methyl]-4-methyl-2,5,7,9-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),3,5,8,10-pentaen-12-yl]methylidene]-3-cyclobutyl-5-fluoropyridine-4-carboxamide
SMILESCOc1ccc(Cn2c3nccc(/C(N)=N/C(=O)c4c(F)cncc4C4CCC4)c3n3cc(C)nc23)c(OC)c1
InChIInChI=1S/C29H28FN7O3/c1-16-14-36-25-20(26(31)35-28(38)24-21(17-5-4-6-17)12-32-13-22(24)30)9-10-33-27(25)37(29(36)34-16)15-18-7-8-19(39-2)11-23(18)40-3/h7-14,17H,4-6,15H2,1-3H3,(H2,31,35,38)
InChIKeyUCYQAWVMCLWQBS-UHFFFAOYSA-N
XLogP4.41
TPSA121.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.59
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze N-[amino-[7-[(2,4-dimethoxyphenyl)methyl]-4-methyl-2,5,7,9-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),3,5,8,10-pentaen-12-yl]methylidene]-3-cyclobutyl-5-fluoropyridine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[amino-[7-[(2,4-dimethoxyphenyl)methyl]-4-methyl-2,5,7,9-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),3,5,8,10-pentaen-12-yl]methylidene]-3-cyclobutyl-5-fluoropyridine-4-carboxamide?
The IUPAC name of N-[amino-[7-[(2,4-dimethoxyphenyl)methyl]-4-methyl-2,5,7,9-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),3,5,8,10-pentaen-12-yl]methylidene]-3-cyclobutyl-5-fluoropyridine-4-carboxamide (CID 118388837) is N-[amino-[7-[(2,4-dimethoxyphenyl)methyl]-4-methyl-2,5,7,9-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),3,5,8,10-pentaen-12-yl]methylidene]-3-cyclobutyl-5-fluoropyridine-4-carboxamide.
What is the SMILES notation for N-[amino-[7-[(2,4-dimethoxyphenyl)methyl]-4-methyl-2,5,7,9-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),3,5,8,10-pentaen-12-yl]methylidene]-3-cyclobutyl-5-fluoropyridine-4-carboxamide?
The canonical SMILES for N-[amino-[7-[(2,4-dimethoxyphenyl)methyl]-4-methyl-2,5,7,9-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),3,5,8,10-pentaen-12-yl]methylidene]-3-cyclobutyl-5-fluoropyridine-4-carboxamide is COc1ccc(Cn2c3nccc(/C(N)=N/C(=O)c4c(F)cncc4C4CCC4)c3n3cc(C)nc23)c(OC)c1.
What is the InChIKey of N-[amino-[7-[(2,4-dimethoxyphenyl)methyl]-4-methyl-2,5,7,9-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),3,5,8,10-pentaen-12-yl]methylidene]-3-cyclobutyl-5-fluoropyridine-4-carboxamide?
The InChIKey is UCYQAWVMCLWQBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FN7O3/c1-16-14-36-25-20(26(31)35-28(38)24-21(17-5-4-6-17)12-32-13-22(24)30)9-10-33-27(25)37(29(36)34-16)15-18-7-8-19(39-2)11-23(18)40-3/h7-14,17H,4-6,15H2,1-3H3,(H2,31,35,38).
What are the key properties of N-[amino-[7-[(2,4-dimethoxyphenyl)methyl]-4-methyl-2,5,7,9-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),3,5,8,10-pentaen-12-yl]methylidene]-3-cyclobutyl-5-fluoropyridine-4-carboxamide?
N-[amino-[7-[(2,4-dimethoxyphenyl)methyl]-4-methyl-2,5,7,9-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),3,5,8,10-pentaen-12-yl]methylidene]-3-cyclobutyl-5-fluoropyridine-4-carboxamide has a molecular weight of 541.59 g/mol, XLogP of 4.41, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[amino-[7-[(2,4-dimethoxyphenyl)methyl]-4-methyl-2,5,7,9-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),3,5,8,10-pentaen-12-yl]methylidene]-3-cyclobutyl-5-fluoropyridine-4-carboxamide is sourced from PubChem (CID 118388837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).