N-[2-[[7-(2,6-difluoro-3,5-dimethoxyphenyl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]amino]-3-fluorophenyl]prop-2-enamide

C26H19F3N6O3 — CID 138583712

IUPACN-[2-[[7-(2,6-difluoro-3,5-dimethoxyphenyl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]amino]-3-fluorophenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(F)c1Nc1ncc2cc(-c3c(F)c(OC)cc(OC)c3F)c3nccn3c2n1
InChIInChI=1S/C26H19F3N6O3/c1-4-19(36)32-16-7-5-6-15(27)23(16)33-26-31-12-13-10-14(25-30-8-9-35(25)24(13)34-26)20-21(28)17(37-2)11-18(38-3)22(20)29/h4-12H,1H2,2-3H3,(H,32,36)(H,31,33,34)
InChIKeyNBEBJLAZYJZURV-UHFFFAOYSA-N
MW520.47 g/mol
LogP5.25
Rot. Bonds7

About N-[2-[[7-(2,6-difluoro-3,5-dimethoxyphenyl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]amino]-3-fluorophenyl]prop-2-enamide

N-[2-[[7-(2,6-difluoro-3,5-dimethoxyphenyl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]amino]-3-fluorophenyl]prop-2-enamide (PubChem CID 138583712) has the molecular formula C26H19F3N6O3 and a molecular weight of 520.47 g/mol. Its IUPAC name is N-[2-[[7-(2,6-difluoro-3,5-dimethoxyphenyl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]amino]-3-fluorophenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-[[7-(2,6-difluoro-3,5-dimethoxyphenyl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]amino]-3-fluorophenyl]prop-2-enamide
PubChem CID138583712
Molecular FormulaC26H19F3N6O3
Molecular Weight520.47 g/mol
Exact Mass520.15
IUPAC NameN-[2-[[7-(2,6-difluoro-3,5-dimethoxyphenyl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]amino]-3-fluorophenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(F)c1Nc1ncc2cc(-c3c(F)c(OC)cc(OC)c3F)c3nccn3c2n1
InChIInChI=1S/C26H19F3N6O3/c1-4-19(36)32-16-7-5-6-15(27)23(16)33-26-31-12-13-10-14(25-30-8-9-35(25)24(13)34-26)20-21(28)17(37-2)11-18(38-3)22(20)29/h4-12H,1H2,2-3H3,(H,32,36)(H,31,33,34)
InChIKeyNBEBJLAZYJZURV-UHFFFAOYSA-N
XLogP5.25
TPSA102.67 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.47
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[2-[[7-(2,6-difluoro-3,5-dimethoxyphenyl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]amino]-3-fluorophenyl]prop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[7-(2,6-difluoro-3,5-dimethoxyphenyl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]amino]-3-fluorophenyl]prop-2-enamide?
The IUPAC name of N-[2-[[7-(2,6-difluoro-3,5-dimethoxyphenyl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]amino]-3-fluorophenyl]prop-2-enamide (CID 138583712) is N-[2-[[7-(2,6-difluoro-3,5-dimethoxyphenyl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]amino]-3-fluorophenyl]prop-2-enamide.
What is the SMILES notation for N-[2-[[7-(2,6-difluoro-3,5-dimethoxyphenyl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]amino]-3-fluorophenyl]prop-2-enamide?
The canonical SMILES for N-[2-[[7-(2,6-difluoro-3,5-dimethoxyphenyl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]amino]-3-fluorophenyl]prop-2-enamide is C=CC(=O)Nc1cccc(F)c1Nc1ncc2cc(-c3c(F)c(OC)cc(OC)c3F)c3nccn3c2n1.
What is the InChIKey of N-[2-[[7-(2,6-difluoro-3,5-dimethoxyphenyl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]amino]-3-fluorophenyl]prop-2-enamide?
The InChIKey is NBEBJLAZYJZURV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F3N6O3/c1-4-19(36)32-16-7-5-6-15(27)23(16)33-26-31-12-13-10-14(25-30-8-9-35(25)24(13)34-26)20-21(28)17(37-2)11-18(38-3)22(20)29/h4-12H,1H2,2-3H3,(H,32,36)(H,31,33,34).
What are the key properties of N-[2-[[7-(2,6-difluoro-3,5-dimethoxyphenyl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]amino]-3-fluorophenyl]prop-2-enamide?
N-[2-[[7-(2,6-difluoro-3,5-dimethoxyphenyl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]amino]-3-fluorophenyl]prop-2-enamide has a molecular weight of 520.47 g/mol, XLogP of 5.25, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[7-(2,6-difluoro-3,5-dimethoxyphenyl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]amino]-3-fluorophenyl]prop-2-enamide is sourced from PubChem (CID 138583712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).