(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

C19H13Cl2F2N5O2 — CID 90415422

IUPAC(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
SMILESO=C(c1ccc(F)c(Cl)c1Cl)N1[C@H]2COC[C@@H]1c1nnc(-c3ncccc3F)n1C2
InChIInChI=1S/C19H13Cl2F2N5O2/c20-14-10(3-4-11(22)15(14)21)19(29)28-9-6-27-17(13(28)8-30-7-9)25-26-18(27)16-12(23)2-1-5-24-16/h1-5,9,13H,6-8H2/t9-,13-/m1/s1
InChIKeyMJGHBRHROSBHHY-NOZJJQNGSA-N
MW452.25 g/mol
LogP3.52
Rot. Bonds2

About (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

(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 (PubChem CID 90415422) has the molecular formula C19H13Cl2F2N5O2 and a molecular weight of 452.25 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID90415422
Molecular FormulaC19H13Cl2F2N5O2
Molecular Weight452.25 g/mol
Exact Mass451.04
IUPAC Name(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
SMILESO=C(c1ccc(F)c(Cl)c1Cl)N1[C@H]2COC[C@@H]1c1nnc(-c3ncccc3F)n1C2
InChIInChI=1S/C19H13Cl2F2N5O2/c20-14-10(3-4-11(22)15(14)21)19(29)28-9-6-27-17(13(28)8-30-7-9)25-26-18(27)16-12(23)2-1-5-24-16/h1-5,9,13H,6-8H2/t9-,13-/m1/s1
InChIKeyMJGHBRHROSBHHY-NOZJJQNGSA-N
XLogP3.52
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.25
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(c1ccc(F)c(Cl)c1Cl)N1[C@H]2COC[C@@H]1c1nnc(-c3ncccc3F)n1C2.
What is the InChIKey of (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?
The InChIKey is MJGHBRHROSBHHY-NOZJJQNGSA-N. The full InChI is InChI=1S/C19H13Cl2F2N5O2/c20-14-10(3-4-11(22)15(14)21)19(29)28-9-6-27-17(13(28)8-30-7-9)25-26-18(27)16-12(23)2-1-5-24-16/h1-5,9,13H,6-8H2/t9-,13-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 452.25 g/mol, XLogP of 3.52, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 90415422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).