(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

C19H13Cl2F2N5O2 — CID 90413588

IUPAC(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
SMILESO=C(c1ccc(F)c(Cl)c1Cl)N1[C@H]2COC[C@@H]1c1nnc(-c3ccc(F)cn3)n1C2
InChIInChI=1S/C19H13Cl2F2N5O2/c20-15-11(2-3-12(23)16(15)21)19(29)28-10-6-27-17(13-4-1-9(22)5-24-13)25-26-18(27)14(28)8-30-7-10/h1-5,10,14H,6-8H2/t10-,14-/m1/s1
InChIKeyOZWKPNSFSJPZFN-QMTHXVAHSA-N
MW452.25 g/mol
LogP3.52
Rot. Bonds2

About (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

(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 (PubChem CID 90413588) 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-(5-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-(5-fluoro-2-pyridinyl)-10-oxa-3,4,6,12-tetrazatricyclo[6.3.1.02,6]dodeca-2,4-dien-12-yl]methanone
PubChem CID90413588
Molecular FormulaC19H13Cl2F2N5O2
Molecular Weight452.25 g/mol
Exact Mass451.04
IUPAC Name(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
SMILESO=C(c1ccc(F)c(Cl)c1Cl)N1[C@H]2COC[C@@H]1c1nnc(-c3ccc(F)cn3)n1C2
InChIInChI=1S/C19H13Cl2F2N5O2/c20-15-11(2-3-12(23)16(15)21)19(29)28-10-6-27-17(13-4-1-9(22)5-24-13)25-26-18(27)14(28)8-30-7-10/h1-5,10,14H,6-8H2/t10-,14-/m1/s1
InChIKeyOZWKPNSFSJPZFN-QMTHXVAHSA-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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Related Compounds

(2,3-dichlorophenyl)-(3-pyridin-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone
CID 66599177
7-[(2,3-Dichlorophenyl)carbonyl]-3-(2-pyrazinyl)-5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyrazine
CID 66599198
[2-chloro-3-(trifluoromethyl)phenyl]-(3-pyridin-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone
CID 66599277
[2-chloro-3-(trifluoromethyl)phenyl]-[(1S,8R)-5-(5-fluoropyridin-2-yl)-3,4,6,12-tetrazatricyclo[6.3.1.02,6]dodeca-2,4-dien-12-yl]methanone
CID 90413841
(2,3-dichlorophenyl)-[(8R)-8-methyl-3-pyridin-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 118949555
(2,3-dichlorophenyl)-(8-methyl-3-pyridin-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone
CID 118949557
(2,3-dichlorophenyl)-[(6S)-3-(6-fluoro-2-pyridinyl)-6-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 118949576
(2,3-dichlorophenyl)-[(6S)-6-methyl-3-pyrazin-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 118950157
[2-chloro-3-(trifluoromethyl)phenyl]-(8-methyl-3-pyridin-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone
CID 118950171
(2,3-dichlorophenyl)-[(6S)-3-(5-fluoro-2-pyridinyl)-6-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 118950176
(2,3-dichlorophenyl)-[(6S)-3-(5-fluoropyrimidin-2-yl)-6-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 118950327
(2,3-dichlorophenyl)-[(6S)-6-methyl-3-pyridin-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 118950386

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(c1ccc(F)c(Cl)c1Cl)N1[C@H]2COC[C@@H]1c1nnc(-c3ccc(F)cn3)n1C2.
What is the InChIKey of (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?
The InChIKey is OZWKPNSFSJPZFN-QMTHXVAHSA-N. The full InChI is InChI=1S/C19H13Cl2F2N5O2/c20-15-11(2-3-12(23)16(15)21)19(29)28-10-6-27-17(13-4-1-9(22)5-24-13)25-26-18(27)14(28)8-30-7-10/h1-5,10,14H,6-8H2/t10-,14-/m1/s1.
What are the key properties of (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?
(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 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-(5-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 90413588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).