(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

C19H16F2N6O2 — CID 90442701

IUPAC(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
SMILESCc1nccc(C(=O)N2[C@H]3COC[C@@H]2c2nnc(-c4ncccc4F)n2C3)c1F
InChIInChI=1S/C19H16F2N6O2/c1-10-15(21)12(4-6-22-10)19(28)27-11-7-26-17(14(27)9-29-8-11)24-25-18(26)16-13(20)3-2-5-23-16/h2-6,11,14H,7-9H2,1H3/t11-,14-/m1/s1
InChIKeyFBDSOCDIGLTQED-BXUZGUMPSA-N
MW398.37 g/mol
LogP1.92
Rot. Bonds2

About (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

(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 (PubChem CID 90442701) has the molecular formula C19H16F2N6O2 and a molecular weight of 398.37 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID90442701
Molecular FormulaC19H16F2N6O2
Molecular Weight398.37 g/mol
Exact Mass398.13
IUPAC Name(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
SMILESCc1nccc(C(=O)N2[C@H]3COC[C@@H]2c2nnc(-c4ncccc4F)n2C3)c1F
InChIInChI=1S/C19H16F2N6O2/c1-10-15(21)12(4-6-22-10)19(28)27-11-7-26-17(14(27)9-29-8-11)24-25-18(26)16-13(20)3-2-5-23-16/h2-6,11,14H,7-9H2,1H3/t11-,14-/m1/s1
InChIKeyFBDSOCDIGLTQED-BXUZGUMPSA-N
XLogP1.92
TPSA86.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.37
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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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-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
[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-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
(2-fluoro-3-methylphenyl)-[(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 90442656
(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-fluoro-3-(trifluoromethyl)phenyl]-[5-[4-(trifluoromethyl)-2-pyridinyl]-10-oxa-3,4,6,12-tetrazatricyclo[6.3.1.02,6]dodeca-2,4-dien-12-yl]methanone
CID 123384148
[3-fluoro-2-(trifluoromethyl)-4-pyridinyl]-[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 123543562
[(1S)-5-[4-(difluoromethoxy)-2-pyridinyl]-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 162567790
(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
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1nccc(C(=O)N2[C@H]3COC[C@@H]2c2nnc(-c4ncccc4F)n2C3)c1F.
What is the InChIKey of (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?
The InChIKey is FBDSOCDIGLTQED-BXUZGUMPSA-N. The full InChI is InChI=1S/C19H16F2N6O2/c1-10-15(21)12(4-6-22-10)19(28)27-11-7-26-17(14(27)9-29-8-11)24-25-18(26)16-13(20)3-2-5-23-16/h2-6,11,14H,7-9H2,1H3/t11-,14-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 398.37 g/mol, XLogP of 1.92, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 90442701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).