(2,3-dichloro-4-fluorophenyl)-[5-(1H-pyrazol-5-yl)-10-oxa-3,4,6,12-tetrazatricyclo[6.3.1.02,6]dodeca-2,4-dien-12-yl]methanone

C17H13Cl2FN6O2 — CID 123294746

IUPAC(2,3-dichloro-4-fluorophenyl)-[5-(1H-pyrazol-5-yl)-10-oxa-3,4,6,12-tetrazatricyclo[6.3.1.02,6]dodeca-2,4-dien-12-yl]methanone
SMILESO=C(c1ccc(F)c(Cl)c1Cl)N1C2COCC1c1nnc(-c3ccn[nH]3)n1C2
InChIInChI=1S/C17H13Cl2FN6O2/c18-13-9(1-2-10(20)14(13)19)17(27)26-8-5-25-15(11-3-4-21-22-11)23-24-16(25)12(26)7-28-6-8/h1-4,8,12H,5-7H2,(H,21,22)
InChIKeyXXGQEAIVGMLVPD-UHFFFAOYSA-N
MW423.24 g/mol
LogP2.71
Rot. Bonds2

About (2,3-dichloro-4-fluorophenyl)-[5-(1H-pyrazol-5-yl)-10-oxa-3,4,6,12-tetrazatricyclo[6.3.1.02,6]dodeca-2,4-dien-12-yl]methanone

(2,3-dichloro-4-fluorophenyl)-[5-(1H-pyrazol-5-yl)-10-oxa-3,4,6,12-tetrazatricyclo[6.3.1.02,6]dodeca-2,4-dien-12-yl]methanone (PubChem CID 123294746) has the molecular formula C17H13Cl2FN6O2 and a molecular weight of 423.24 g/mol. Its IUPAC name is (2,3-dichloro-4-fluorophenyl)-[5-(1H-pyrazol-5-yl)-10-oxa-3,4,6,12-tetrazatricyclo[6.3.1.02,6]dodeca-2,4-dien-12-yl]methanone.

Molecular Properties

Compound Name(2,3-dichloro-4-fluorophenyl)-[5-(1H-pyrazol-5-yl)-10-oxa-3,4,6,12-tetrazatricyclo[6.3.1.02,6]dodeca-2,4-dien-12-yl]methanone
PubChem CID123294746
Molecular FormulaC17H13Cl2FN6O2
Molecular Weight423.24 g/mol
Exact Mass422.05
IUPAC Name(2,3-dichloro-4-fluorophenyl)-[5-(1H-pyrazol-5-yl)-10-oxa-3,4,6,12-tetrazatricyclo[6.3.1.02,6]dodeca-2,4-dien-12-yl]methanone
SMILESO=C(c1ccc(F)c(Cl)c1Cl)N1C2COCC1c1nnc(-c3ccn[nH]3)n1C2
InChIInChI=1S/C17H13Cl2FN6O2/c18-13-9(1-2-10(20)14(13)19)17(27)26-8-5-25-15(11-3-4-21-22-11)23-24-16(25)12(26)7-28-6-8/h1-4,8,12H,5-7H2,(H,21,22)
InChIKeyXXGQEAIVGMLVPD-UHFFFAOYSA-N
XLogP2.71
TPSA88.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.24
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

(2,3-dichloro-4-fluorophenyl)-[(1S,8R)-5-(3-fluoro-2-pyridinyl)-10-oxa-3,4,6,12-tetrazatricyclo[6.3.1.02,6]dodeca-2,4-dien-12-yl]methanone
CID 90415422
(2,3-dichloro-4-fluorophenyl)-[(1S,8R)-5-pyridin-2-yl-10-oxa-3,4,6,12-tetrazatricyclo[6.3.1.02,6]dodeca-2,4-dien-12-yl]methanone
CID 90414395
(2,3-dichloro-4-fluorophenyl)-[(1S,8R)-5-(5-fluoro-2-pyridinyl)-10-oxa-3,4,6,12-tetrazatricyclo[6.3.1.02,6]dodeca-2,4-dien-12-yl]methanone
CID 90413588
[2-chloro-3-(trifluoromethyl)phenyl]-[5-(3-fluoro-2-pyridinyl)-10-oxa-3,4,6,12-tetrazatricyclo[6.3.1.02,6]dodeca-2,4-dien-12-yl]methanone
CID 123572748
(2-chloro-3-methylphenyl)-[(1S,8R)-5-(6-methyl-2-pyridinyl)-10-oxa-3,4,6,12-tetrazatricyclo[6.3.1.02,6]dodeca-2,4-dien-12-yl]methanone
CID 90442695
(3-fluoro-2-methyl-4-pyridinyl)-[(1S,8R)-5-(3-fluoro-2-pyridinyl)-10-oxa-3,4,6,12-tetrazatricyclo[6.3.1.02,6]dodeca-2,4-dien-12-yl]methanone
CID 90442701
(2,3-dichlorophenyl)-[5-[4-(trifluoromethoxy)-2-pyridinyl]-10-oxa-3,4,6,12-tetrazatricyclo[6.3.1.02,6]dodeca-2,4-dien-12-yl]methanone
CID 123152764
(2,3-dichlorophenyl)-[(1S,8R)-5-(4-methoxy-2-pyridinyl)-10-oxa-3,4,6,12-tetrazatricyclo[6.3.1.02,6]dodeca-2,4-dien-12-yl]methanone
CID 90413887
[5-(4-fluorophenyl)-10-oxa-3,4,6,12-tetrazatricyclo[6.3.1.02,6]dodeca-2,4-dien-12-yl]-[3-fluoro-2-(trifluoromethyl)-4-pyridinyl]methanone
CID 123457524
[(1S,8R)-5-(4-fluorophenyl)-10-oxa-3,4,6,12-tetrazatricyclo[6.3.1.02,6]dodeca-2,4-dien-12-yl]-[3-fluoro-2-(trifluoromethyl)-4-pyridinyl]methanone
CID 90414021
(2,3-dichloro-4-fluorophenyl)-[(1R,9S)-4-methyl-6-(1H-pyrazol-5-yl)-3,5,13-triazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-yl]methanone
CID 118950257
(2-fluoro-3-methylphenyl)-[(1S,8R)-5-(4-methoxy-2-pyridinyl)-10-oxa-3,4,6,12-tetrazatricyclo[6.3.1.02,6]dodeca-2,4-dien-12-yl]methanone
CID 90442659

Frequently Asked Questions

What is the IUPAC name of (2,3-dichloro-4-fluorophenyl)-[5-(1H-pyrazol-5-yl)-10-oxa-3,4,6,12-tetrazatricyclo[6.3.1.02,6]dodeca-2,4-dien-12-yl]methanone?
The IUPAC name of (2,3-dichloro-4-fluorophenyl)-[5-(1H-pyrazol-5-yl)-10-oxa-3,4,6,12-tetrazatricyclo[6.3.1.02,6]dodeca-2,4-dien-12-yl]methanone (CID 123294746) is (2,3-dichloro-4-fluorophenyl)-[5-(1H-pyrazol-5-yl)-10-oxa-3,4,6,12-tetrazatricyclo[6.3.1.02,6]dodeca-2,4-dien-12-yl]methanone.
What is the SMILES notation for (2,3-dichloro-4-fluorophenyl)-[5-(1H-pyrazol-5-yl)-10-oxa-3,4,6,12-tetrazatricyclo[6.3.1.02,6]dodeca-2,4-dien-12-yl]methanone?
The canonical SMILES for (2,3-dichloro-4-fluorophenyl)-[5-(1H-pyrazol-5-yl)-10-oxa-3,4,6,12-tetrazatricyclo[6.3.1.02,6]dodeca-2,4-dien-12-yl]methanone is O=C(c1ccc(F)c(Cl)c1Cl)N1C2COCC1c1nnc(-c3ccn[nH]3)n1C2.
What is the InChIKey of (2,3-dichloro-4-fluorophenyl)-[5-(1H-pyrazol-5-yl)-10-oxa-3,4,6,12-tetrazatricyclo[6.3.1.02,6]dodeca-2,4-dien-12-yl]methanone?
The InChIKey is XXGQEAIVGMLVPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Cl2FN6O2/c18-13-9(1-2-10(20)14(13)19)17(27)26-8-5-25-15(11-3-4-21-22-11)23-24-16(25)12(26)7-28-6-8/h1-4,8,12H,5-7H2,(H,21,22).
What are the key properties of (2,3-dichloro-4-fluorophenyl)-[5-(1H-pyrazol-5-yl)-10-oxa-3,4,6,12-tetrazatricyclo[6.3.1.02,6]dodeca-2,4-dien-12-yl]methanone?
(2,3-dichloro-4-fluorophenyl)-[5-(1H-pyrazol-5-yl)-10-oxa-3,4,6,12-tetrazatricyclo[6.3.1.02,6]dodeca-2,4-dien-12-yl]methanone has a molecular weight of 423.24 g/mol, XLogP of 2.71, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dichloro-4-fluorophenyl)-[5-(1H-pyrazol-5-yl)-10-oxa-3,4,6,12-tetrazatricyclo[6.3.1.02,6]dodeca-2,4-dien-12-yl]methanone is sourced from PubChem (CID 123294746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).