5-fluoro-N-[(E)-[(1S,2S,6R,8R)-5-(4-methoxyphenyl)-3,9,11-trioxa-4-azatricyclo[6.2.1.02,6]undec-4-en-7-ylidene]amino]-1H-indole-2-carboxamide

C23H19FN4O5 — CID 98077430

IUPAC5-fluoro-N-[(E)-[(1S,2S,6R,8R)-5-(4-methoxyphenyl)-3,9,11-trioxa-4-azatricyclo[6.2.1.02,6]undec-4-en-7-ylidene]amino]-1H-indole-2-carboxamide
SMILESCOc1ccc(C2=NO[C@@H]3[C@@H]4CO[C@H](O4)/C(=N/NC(=O)c4cc5cc(F)ccc5[nH]4)[C@H]23)cc1
InChIInChI=1S/C23H19FN4O5/c1-30-14-5-2-11(3-6-14)19-18-20(23-31-10-17(32-23)21(18)33-28-19)26-27-22(29)16-9-12-8-13(24)4-7-15(12)25-16/h2-9,17-18,21,23,25H,10H2,1H3,(H,27,29)/b26-20+/t17-,18-,21+,23+/m0/s1
InChIKeyNFOVOJOJPSUICL-FRGPQPJGSA-N
MW450.43 g/mol
LogP2.58
Rot. Bonds4

About 5-fluoro-N-[(E)-[(1S,2S,6R,8R)-5-(4-methoxyphenyl)-3,9,11-trioxa-4-azatricyclo[6.2.1.02,6]undec-4-en-7-ylidene]amino]-1H-indole-2-carboxamide

5-fluoro-N-[(E)-[(1S,2S,6R,8R)-5-(4-methoxyphenyl)-3,9,11-trioxa-4-azatricyclo[6.2.1.02,6]undec-4-en-7-ylidene]amino]-1H-indole-2-carboxamide (PubChem CID 98077430) has the molecular formula C23H19FN4O5 and a molecular weight of 450.43 g/mol. Its IUPAC name is 5-fluoro-N-[(E)-[(1S,2S,6R,8R)-5-(4-methoxyphenyl)-3,9,11-trioxa-4-azatricyclo[6.2.1.02,6]undec-4-en-7-ylidene]amino]-1H-indole-2-carboxamide.

Molecular Properties

Compound Name5-fluoro-N-[(E)-[(1S,2S,6R,8R)-5-(4-methoxyphenyl)-3,9,11-trioxa-4-azatricyclo[6.2.1.02,6]undec-4-en-7-ylidene]amino]-1H-indole-2-carboxamide
PubChem CID98077430
Molecular FormulaC23H19FN4O5
Molecular Weight450.43 g/mol
Exact Mass450.13
IUPAC Name5-fluoro-N-[(E)-[(1S,2S,6R,8R)-5-(4-methoxyphenyl)-3,9,11-trioxa-4-azatricyclo[6.2.1.02,6]undec-4-en-7-ylidene]amino]-1H-indole-2-carboxamide
SMILESCOc1ccc(C2=NO[C@@H]3[C@@H]4CO[C@H](O4)/C(=N/NC(=O)c4cc5cc(F)ccc5[nH]4)[C@H]23)cc1
InChIInChI=1S/C23H19FN4O5/c1-30-14-5-2-11(3-6-14)19-18-20(23-31-10-17(32-23)21(18)33-28-19)26-27-22(29)16-9-12-8-13(24)4-7-15(12)25-16/h2-9,17-18,21,23,25H,10H2,1H3,(H,27,29)/b26-20+/t17-,18-,21+,23+/m0/s1
InChIKeyNFOVOJOJPSUICL-FRGPQPJGSA-N
XLogP2.58
TPSA106.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.43
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N-[(E)-[(1S,2S,6R,8R)-5-(4-methoxyphenyl)-3,9,11-trioxa-4-azatricyclo[6.2.1.02,6]undec-4-en-7-ylidene]amino]-1H-indole-2-carboxamide?
The IUPAC name of 5-fluoro-N-[(E)-[(1S,2S,6R,8R)-5-(4-methoxyphenyl)-3,9,11-trioxa-4-azatricyclo[6.2.1.02,6]undec-4-en-7-ylidene]amino]-1H-indole-2-carboxamide (CID 98077430) is 5-fluoro-N-[(E)-[(1S,2S,6R,8R)-5-(4-methoxyphenyl)-3,9,11-trioxa-4-azatricyclo[6.2.1.02,6]undec-4-en-7-ylidene]amino]-1H-indole-2-carboxamide.
What is the SMILES notation for 5-fluoro-N-[(E)-[(1S,2S,6R,8R)-5-(4-methoxyphenyl)-3,9,11-trioxa-4-azatricyclo[6.2.1.02,6]undec-4-en-7-ylidene]amino]-1H-indole-2-carboxamide?
The canonical SMILES for 5-fluoro-N-[(E)-[(1S,2S,6R,8R)-5-(4-methoxyphenyl)-3,9,11-trioxa-4-azatricyclo[6.2.1.02,6]undec-4-en-7-ylidene]amino]-1H-indole-2-carboxamide is COc1ccc(C2=NO[C@@H]3[C@@H]4CO[C@H](O4)/C(=N/NC(=O)c4cc5cc(F)ccc5[nH]4)[C@H]23)cc1.
What is the InChIKey of 5-fluoro-N-[(E)-[(1S,2S,6R,8R)-5-(4-methoxyphenyl)-3,9,11-trioxa-4-azatricyclo[6.2.1.02,6]undec-4-en-7-ylidene]amino]-1H-indole-2-carboxamide?
The InChIKey is NFOVOJOJPSUICL-FRGPQPJGSA-N. The full InChI is InChI=1S/C23H19FN4O5/c1-30-14-5-2-11(3-6-14)19-18-20(23-31-10-17(32-23)21(18)33-28-19)26-27-22(29)16-9-12-8-13(24)4-7-15(12)25-16/h2-9,17-18,21,23,25H,10H2,1H3,(H,27,29)/b26-20+/t17-,18-,21+,23+/m0/s1.
What are the key properties of 5-fluoro-N-[(E)-[(1S,2S,6R,8R)-5-(4-methoxyphenyl)-3,9,11-trioxa-4-azatricyclo[6.2.1.02,6]undec-4-en-7-ylidene]amino]-1H-indole-2-carboxamide?
5-fluoro-N-[(E)-[(1S,2S,6R,8R)-5-(4-methoxyphenyl)-3,9,11-trioxa-4-azatricyclo[6.2.1.02,6]undec-4-en-7-ylidene]amino]-1H-indole-2-carboxamide has a molecular weight of 450.43 g/mol, XLogP of 2.58, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-N-[(E)-[(1S,2S,6R,8R)-5-(4-methoxyphenyl)-3,9,11-trioxa-4-azatricyclo[6.2.1.02,6]undec-4-en-7-ylidene]amino]-1H-indole-2-carboxamide is sourced from PubChem (CID 98077430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).