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]-5-morpholin-4-ylphenyl]prop-2-enamide

C30H27F2N7O4 — CID 138583684

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]-5-morpholin-4-ylphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(N2CCOCC2)ccc1Nc1ncc2cc(-c3c(F)c(OC)cc(OC)c3F)c3nccn3c2n1
InChIInChI=1S/C30H27F2N7O4/c1-4-24(40)35-21-14-18(38-9-11-43-12-10-38)5-6-20(21)36-30-34-16-17-13-19(29-33-7-8-39(29)28(17)37-30)25-26(31)22(41-2)15-23(42-3)27(25)32/h4-8,13-16H,1,9-12H2,2-3H3,(H,35,40)(H,34,36,37)
InChIKeyHMBKOHMBLCOLTK-UHFFFAOYSA-N
MW587.59 g/mol
LogP4.94
Rot. Bonds8

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]-5-morpholin-4-ylphenyl]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]-5-morpholin-4-ylphenyl]prop-2-enamide (PubChem CID 138583684) has the molecular formula C30H27F2N7O4 and a molecular weight of 587.59 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]-5-morpholin-4-ylphenyl]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]-5-morpholin-4-ylphenyl]prop-2-enamide
PubChem CID138583684
Molecular FormulaC30H27F2N7O4
Molecular Weight587.59 g/mol
Exact Mass587.21
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]-5-morpholin-4-ylphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(N2CCOCC2)ccc1Nc1ncc2cc(-c3c(F)c(OC)cc(OC)c3F)c3nccn3c2n1
InChIInChI=1S/C30H27F2N7O4/c1-4-24(40)35-21-14-18(38-9-11-43-12-10-38)5-6-20(21)36-30-34-16-17-13-19(29-33-7-8-39(29)28(17)37-30)25-26(31)22(41-2)15-23(42-3)27(25)32/h4-8,13-16H,1,9-12H2,2-3H3,(H,35,40)(H,34,36,37)
InChIKeyHMBKOHMBLCOLTK-UHFFFAOYSA-N
XLogP4.94
TPSA115.14 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.59
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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]-5-morpholin-4-ylphenyl]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]-5-morpholin-4-ylphenyl]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]-5-morpholin-4-ylphenyl]prop-2-enamide (CID 138583684) 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]-5-morpholin-4-ylphenyl]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]-5-morpholin-4-ylphenyl]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]-5-morpholin-4-ylphenyl]prop-2-enamide is C=CC(=O)Nc1cc(N2CCOCC2)ccc1Nc1ncc2cc(-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]-5-morpholin-4-ylphenyl]prop-2-enamide?
The InChIKey is HMBKOHMBLCOLTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F2N7O4/c1-4-24(40)35-21-14-18(38-9-11-43-12-10-38)5-6-20(21)36-30-34-16-17-13-19(29-33-7-8-39(29)28(17)37-30)25-26(31)22(41-2)15-23(42-3)27(25)32/h4-8,13-16H,1,9-12H2,2-3H3,(H,35,40)(H,34,36,37).
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]-5-morpholin-4-ylphenyl]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]-5-morpholin-4-ylphenyl]prop-2-enamide has a molecular weight of 587.59 g/mol, XLogP of 4.94, 8 rotatable bonds, 2 hydrogen bond donors, and 10 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]-5-morpholin-4-ylphenyl]prop-2-enamide is sourced from PubChem (CID 138583684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).