N-(3-fluorophenyl)-5-(2-methylfuran-3-carbonyl)-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide

C21H20FN5O3 — CID 131673055

IUPACN-(3-fluorophenyl)-5-(2-methylfuran-3-carbonyl)-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide
SMILESCc1occc1C(=O)N1CC2Cc3nnc(C(=O)Nc4cccc(F)c4)n3CC2C1
InChIInChI=1S/C21H20FN5O3/c1-12-17(5-6-30-12)21(29)26-9-13-7-18-24-25-19(27(18)11-14(13)10-26)20(28)23-16-4-2-3-15(22)8-16/h2-6,8,13-14H,7,9-11H2,1H3,(H,23,28)
InChIKeyNPJQDUKLKNXDHJ-UHFFFAOYSA-N
MW409.42 g/mol
LogP2.52
Rot. Bonds3

About N-(3-fluorophenyl)-5-(2-methylfuran-3-carbonyl)-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide

N-(3-fluorophenyl)-5-(2-methylfuran-3-carbonyl)-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide (PubChem CID 131673055) has the molecular formula C21H20FN5O3 and a molecular weight of 409.42 g/mol. Its IUPAC name is N-(3-fluorophenyl)-5-(2-methylfuran-3-carbonyl)-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide.

Molecular Properties

Compound NameN-(3-fluorophenyl)-5-(2-methylfuran-3-carbonyl)-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide
PubChem CID131673055
Molecular FormulaC21H20FN5O3
Molecular Weight409.42 g/mol
Exact Mass409.16
IUPAC NameN-(3-fluorophenyl)-5-(2-methylfuran-3-carbonyl)-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide
SMILESCc1occc1C(=O)N1CC2Cc3nnc(C(=O)Nc4cccc(F)c4)n3CC2C1
InChIInChI=1S/C21H20FN5O3/c1-12-17(5-6-30-12)21(29)26-9-13-7-18-24-25-19(27(18)11-14(13)10-26)20(28)23-16-4-2-3-15(22)8-16/h2-6,8,13-14H,7,9-11H2,1H3,(H,23,28)
InChIKeyNPJQDUKLKNXDHJ-UHFFFAOYSA-N
XLogP2.52
TPSA93.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.42
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-fluorophenyl)-5-(3-methylbenzoyl)-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide
CID 131673060
12-N-(3-fluorophenyl)-5-N,5-N-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-5,12-dicarboxamide
CID 131673069
5-cyclobutyl-N-(3-fluorophenyl)-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide;2,2,2-trifluoroacetic acid
CID 155827450
5-(cyclopropanecarbonyl)-N-phenyl-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide
CID 131670433
N-phenyl-5-(thiophene-3-carbonyl)-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide
CID 131670421
[2-[(3-fluorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-methylfuran-3-yl)methanone;2,2,2-trifluoroacetic acid
CID 171673246
(3-fluorophenyl)-[4-(2-methylfuran-3-carbonyl)piperazin-1-yl]methanone
CID 32523344
N-[4-(3-fluorophenyl)phenyl]-1-(2-methylfuran-3-carbonyl)piperidine-3-carboxamide
CID 56700889
N-(3-acetylphenyl)-2-methylfuran-3-carboxamide
CID 896770
[(3aR,4S,6aS)-4-(3-fluorophenyl)-2-(2-methylfuran-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-cyclobutylmethanone
CID 170504145
3-fluoro-N-[2-[1-(2-methylfuran-3-carbonyl)piperidin-4-yl]pyrazol-3-yl]benzamide
CID 42150716
N-cyclopropyl-5-[(3-fluorophenyl)methyl]-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide;2,2,2-trifluoroacetic acid
CID 155834653

Frequently Asked Questions

What is the IUPAC name of N-(3-fluorophenyl)-5-(2-methylfuran-3-carbonyl)-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide?
The IUPAC name of N-(3-fluorophenyl)-5-(2-methylfuran-3-carbonyl)-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide (CID 131673055) is N-(3-fluorophenyl)-5-(2-methylfuran-3-carbonyl)-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide.
What is the SMILES notation for N-(3-fluorophenyl)-5-(2-methylfuran-3-carbonyl)-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide?
The canonical SMILES for N-(3-fluorophenyl)-5-(2-methylfuran-3-carbonyl)-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide is Cc1occc1C(=O)N1CC2Cc3nnc(C(=O)Nc4cccc(F)c4)n3CC2C1.
What is the InChIKey of N-(3-fluorophenyl)-5-(2-methylfuran-3-carbonyl)-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide?
The InChIKey is NPJQDUKLKNXDHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN5O3/c1-12-17(5-6-30-12)21(29)26-9-13-7-18-24-25-19(27(18)11-14(13)10-26)20(28)23-16-4-2-3-15(22)8-16/h2-6,8,13-14H,7,9-11H2,1H3,(H,23,28).
What are the key properties of N-(3-fluorophenyl)-5-(2-methylfuran-3-carbonyl)-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide?
N-(3-fluorophenyl)-5-(2-methylfuran-3-carbonyl)-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide has a molecular weight of 409.42 g/mol, XLogP of 2.52, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluorophenyl)-5-(2-methylfuran-3-carbonyl)-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide is sourced from PubChem (CID 131673055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).