(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

C19H14Cl2FN5O2 — CID 90414395

IUPAC(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
SMILESO=C(c1ccc(F)c(Cl)c1Cl)N1[C@H]2COC[C@@H]1c1nnc(-c3ccccn3)n1C2
InChIInChI=1S/C19H14Cl2FN5O2/c20-15-11(4-5-12(22)16(15)21)19(28)27-10-7-26-17(13-3-1-2-6-23-13)24-25-18(26)14(27)9-29-8-10/h1-6,10,14H,7-9H2/t10-,14-/m1/s1
InChIKeyPFAWEBXQPSMVGK-QMTHXVAHSA-N
MW434.26 g/mol
LogP3.38
Rot. Bonds2

About (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

(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 (PubChem CID 90414395) has the molecular formula C19H14Cl2FN5O2 and a molecular weight of 434.26 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID90414395
Molecular FormulaC19H14Cl2FN5O2
Molecular Weight434.26 g/mol
Exact Mass433.05
IUPAC Name(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
SMILESO=C(c1ccc(F)c(Cl)c1Cl)N1[C@H]2COC[C@@H]1c1nnc(-c3ccccn3)n1C2
InChIInChI=1S/C19H14Cl2FN5O2/c20-15-11(4-5-12(22)16(15)21)19(28)27-10-7-26-17(13-3-1-2-6-23-13)24-25-18(26)14(27)9-29-8-10/h1-6,10,14H,7-9H2/t10-,14-/m1/s1
InChIKeyPFAWEBXQPSMVGK-QMTHXVAHSA-N
XLogP3.38
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.26
LogP ≤ 53.38
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-pyridin-2-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)-[(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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(c1ccc(F)c(Cl)c1Cl)N1[C@H]2COC[C@@H]1c1nnc(-c3ccccn3)n1C2.
What is the InChIKey of (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?
The InChIKey is PFAWEBXQPSMVGK-QMTHXVAHSA-N. The full InChI is InChI=1S/C19H14Cl2FN5O2/c20-15-11(4-5-12(22)16(15)21)19(28)27-10-7-26-17(13-3-1-2-6-23-13)24-25-18(26)14(27)9-29-8-10/h1-6,10,14H,7-9H2/t10-,14-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 434.26 g/mol, XLogP of 3.38, 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-pyridin-2-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 90414395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).