(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

C20H17F2N5O2 — CID 90442656

IUPAC(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
SMILESCc1cccc(C(=O)N2[C@H]3COC[C@@H]2c2nnc(-c4ccc(F)cn4)n2C3)c1F
InChIInChI=1S/C20H17F2N5O2/c1-11-3-2-4-14(17(11)22)20(28)27-13-8-26-18(15-6-5-12(21)7-23-15)24-25-19(26)16(27)10-29-9-13/h2-7,13,16H,8-10H2,1H3/t13-,16-/m1/s1
InChIKeyLBSCWVARQVOSEF-CZUORRHYSA-N
MW397.39 g/mol
LogP2.52
Rot. Bonds2

About (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

(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 (PubChem CID 90442656) has the molecular formula C20H17F2N5O2 and a molecular weight of 397.39 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID90442656
Molecular FormulaC20H17F2N5O2
Molecular Weight397.39 g/mol
Exact Mass397.14
IUPAC Name(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
SMILESCc1cccc(C(=O)N2[C@H]3COC[C@@H]2c2nnc(-c4ccc(F)cn4)n2C3)c1F
InChIInChI=1S/C20H17F2N5O2/c1-11-3-2-4-14(17(11)22)20(28)27-13-8-26-18(15-6-5-12(21)7-23-15)24-25-19(26)16(27)10-29-9-13/h2-7,13,16H,8-10H2,1H3/t13-,16-/m1/s1
InChIKeyLBSCWVARQVOSEF-CZUORRHYSA-N
XLogP2.52
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.39
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cccc(C(=O)N2[C@H]3COC[C@@H]2c2nnc(-c4ccc(F)cn4)n2C3)c1F.
What is the InChIKey of (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?
The InChIKey is LBSCWVARQVOSEF-CZUORRHYSA-N. The full InChI is InChI=1S/C20H17F2N5O2/c1-11-3-2-4-14(17(11)22)20(28)27-13-8-26-18(15-6-5-12(21)7-23-15)24-25-19(26)16(27)10-29-9-13/h2-7,13,16H,8-10H2,1H3/t13-,16-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 397.39 g/mol, XLogP of 2.52, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 90442656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).