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]-3,4-difluorophenyl]prop-2-enamide

C26H18F4N6O3 — CID 138583695

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]-3,4-difluorophenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(F)c(F)c1Nc1ncc2cc(-c3c(F)c(OC)cc(OC)c3F)c3nccn3c2n1
InChIInChI=1S/C26H18F4N6O3/c1-4-18(37)33-15-6-5-14(27)20(28)23(15)34-26-32-11-12-9-13(25-31-7-8-36(25)24(12)35-26)19-21(29)16(38-2)10-17(39-3)22(19)30/h4-11H,1H2,2-3H3,(H,33,37)(H,32,34,35)
InChIKeyKHMNPQMCOSOPFK-UHFFFAOYSA-N
MW538.46 g/mol
LogP5.39
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]-3,4-difluorophenyl]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]-3,4-difluorophenyl]prop-2-enamide (PubChem CID 138583695) has the molecular formula C26H18F4N6O3 and a molecular weight of 538.46 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]-3,4-difluorophenyl]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]-3,4-difluorophenyl]prop-2-enamide
PubChem CID138583695
Molecular FormulaC26H18F4N6O3
Molecular Weight538.46 g/mol
Exact Mass538.14
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]-3,4-difluorophenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(F)c(F)c1Nc1ncc2cc(-c3c(F)c(OC)cc(OC)c3F)c3nccn3c2n1
InChIInChI=1S/C26H18F4N6O3/c1-4-18(37)33-15-6-5-14(27)20(28)23(15)34-26-32-11-12-9-13(25-31-7-8-36(25)24(12)35-26)19-21(29)16(38-2)10-17(39-3)22(19)30/h4-11H,1H2,2-3H3,(H,33,37)(H,32,34,35)
InChIKeyKHMNPQMCOSOPFK-UHFFFAOYSA-N
XLogP5.39
TPSA102.67 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.46
LogP ≤ 55.39
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]-3,4-difluorophenyl]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]-3,4-difluorophenyl]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]-3,4-difluorophenyl]prop-2-enamide (CID 138583695) 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]-3,4-difluorophenyl]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]-3,4-difluorophenyl]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]-3,4-difluorophenyl]prop-2-enamide is C=CC(=O)Nc1ccc(F)c(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]-3,4-difluorophenyl]prop-2-enamide?
The InChIKey is KHMNPQMCOSOPFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18F4N6O3/c1-4-18(37)33-15-6-5-14(27)20(28)23(15)34-26-32-11-12-9-13(25-31-7-8-36(25)24(12)35-26)19-21(29)16(38-2)10-17(39-3)22(19)30/h4-11H,1H2,2-3H3,(H,33,37)(H,32,34,35).
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]-3,4-difluorophenyl]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]-3,4-difluorophenyl]prop-2-enamide has a molecular weight of 538.46 g/mol, XLogP of 5.39, 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]-3,4-difluorophenyl]prop-2-enamide is sourced from PubChem (CID 138583695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).