N-(diaminomethylidene)-9-fluoro-5-(4-fluoro-2-hydroxyphenyl)benzo[7]annulene-3-carboxamide

C19H13F2N3O2 — CID 88535458

IUPACN-(diaminomethylidene)-9-fluoro-5-(4-fluoro-2-hydroxyphenyl)benzo[7]annulene-3-carboxamide
SMILESNC(N)=NC(=O)c1ccc2c(c1)C(c1ccc(F)cc1O)=C=CC=C2F
InChIInChI=1S/C19H13F2N3O2/c20-11-5-7-14(17(25)9-11)12-2-1-3-16(21)13-6-4-10(8-15(12)13)18(26)24-19(22)23/h1,3-9,25H,(H4,22,23,24,26)
InChIKeyOEXZXSGWUURFTH-UHFFFAOYSA-N
MW353.33 g/mol
LogP2.86
Rot. Bonds2

About N-(diaminomethylidene)-9-fluoro-5-(4-fluoro-2-hydroxyphenyl)benzo[7]annulene-3-carboxamide

N-(diaminomethylidene)-9-fluoro-5-(4-fluoro-2-hydroxyphenyl)benzo[7]annulene-3-carboxamide (PubChem CID 88535458) has the molecular formula C19H13F2N3O2 and a molecular weight of 353.33 g/mol. Its IUPAC name is N-(diaminomethylidene)-9-fluoro-5-(4-fluoro-2-hydroxyphenyl)benzo[7]annulene-3-carboxamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-9-fluoro-5-(4-fluoro-2-hydroxyphenyl)benzo[7]annulene-3-carboxamide
PubChem CID88535458
Molecular FormulaC19H13F2N3O2
Molecular Weight353.33 g/mol
Exact Mass353.10
IUPAC NameN-(diaminomethylidene)-9-fluoro-5-(4-fluoro-2-hydroxyphenyl)benzo[7]annulene-3-carboxamide
SMILESNC(N)=NC(=O)c1ccc2c(c1)C(c1ccc(F)cc1O)=C=CC=C2F
InChIInChI=1S/C19H13F2N3O2/c20-11-5-7-14(17(25)9-11)12-2-1-3-16(21)13-6-4-10(8-15(12)13)18(26)24-19(22)23/h1,3-9,25H,(H4,22,23,24,26)
InChIKeyOEXZXSGWUURFTH-UHFFFAOYSA-N
XLogP2.86
TPSA101.70 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.33
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(diaminomethylidene)-9-fluoro-5-(4-fluoro-2-hydroxyphenyl)benzo[7]annulene-3-carboxamide?
The IUPAC name of N-(diaminomethylidene)-9-fluoro-5-(4-fluoro-2-hydroxyphenyl)benzo[7]annulene-3-carboxamide (CID 88535458) is N-(diaminomethylidene)-9-fluoro-5-(4-fluoro-2-hydroxyphenyl)benzo[7]annulene-3-carboxamide.
What is the SMILES notation for N-(diaminomethylidene)-9-fluoro-5-(4-fluoro-2-hydroxyphenyl)benzo[7]annulene-3-carboxamide?
The canonical SMILES for N-(diaminomethylidene)-9-fluoro-5-(4-fluoro-2-hydroxyphenyl)benzo[7]annulene-3-carboxamide is NC(N)=NC(=O)c1ccc2c(c1)C(c1ccc(F)cc1O)=C=CC=C2F.
What is the InChIKey of N-(diaminomethylidene)-9-fluoro-5-(4-fluoro-2-hydroxyphenyl)benzo[7]annulene-3-carboxamide?
The InChIKey is OEXZXSGWUURFTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F2N3O2/c20-11-5-7-14(17(25)9-11)12-2-1-3-16(21)13-6-4-10(8-15(12)13)18(26)24-19(22)23/h1,3-9,25H,(H4,22,23,24,26).
What are the key properties of N-(diaminomethylidene)-9-fluoro-5-(4-fluoro-2-hydroxyphenyl)benzo[7]annulene-3-carboxamide?
N-(diaminomethylidene)-9-fluoro-5-(4-fluoro-2-hydroxyphenyl)benzo[7]annulene-3-carboxamide has a molecular weight of 353.33 g/mol, XLogP of 2.86, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-9-fluoro-5-(4-fluoro-2-hydroxyphenyl)benzo[7]annulene-3-carboxamide is sourced from PubChem (CID 88535458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).