(2-fluoro-4-methoxyphenyl)-[(1S,8R)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone

C24H21F4N3O2 — CID 146454942

IUPAC(2-fluoro-4-methoxyphenyl)-[(1S,8R)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone
SMILESCOc1ccc(C(=O)N2[C@@H]3CCC[C@H]2c2nn(C)c(-c4cc(F)c(F)c(F)c4)c2C3)c(F)c1
InChIInChI=1S/C24H21F4N3O2/c1-30-23(12-8-18(26)21(28)19(27)9-12)16-10-13-4-3-5-20(22(16)29-30)31(13)24(32)15-7-6-14(33-2)11-17(15)25/h6-9,11,13,20H,3-5,10H2,1-2H3/t13-,20+/m1/s1
InChIKeyTTYTYEPMUUULHR-XCLFUZPHSA-N
MW459.44 g/mol
LogP4.94
Rot. Bonds3

About (2-fluoro-4-methoxyphenyl)-[(1S,8R)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone

(2-fluoro-4-methoxyphenyl)-[(1S,8R)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone (PubChem CID 146454942) has the molecular formula C24H21F4N3O2 and a molecular weight of 459.44 g/mol. Its IUPAC name is (2-fluoro-4-methoxyphenyl)-[(1S,8R)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone.

Molecular Properties

Compound Name(2-fluoro-4-methoxyphenyl)-[(1S,8R)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone
PubChem CID146454942
Molecular FormulaC24H21F4N3O2
Molecular Weight459.44 g/mol
Exact Mass459.16
IUPAC Name(2-fluoro-4-methoxyphenyl)-[(1S,8R)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone
SMILESCOc1ccc(C(=O)N2[C@@H]3CCC[C@H]2c2nn(C)c(-c4cc(F)c(F)c(F)c4)c2C3)c(F)c1
InChIInChI=1S/C24H21F4N3O2/c1-30-23(12-8-18(26)21(28)19(27)9-12)16-10-13-4-3-5-20(22(16)29-30)31(13)24(32)15-7-6-14(33-2)11-17(15)25/h6-9,11,13,20H,3-5,10H2,1-2H3/t13-,20+/m1/s1
InChIKeyTTYTYEPMUUULHR-XCLFUZPHSA-N
XLogP4.94
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.44
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-fluoro-4-methoxyphenyl)-[(1S,8R)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone?
The IUPAC name of (2-fluoro-4-methoxyphenyl)-[(1S,8R)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone (CID 146454942) is (2-fluoro-4-methoxyphenyl)-[(1S,8R)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone.
What is the SMILES notation for (2-fluoro-4-methoxyphenyl)-[(1S,8R)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone?
The canonical SMILES for (2-fluoro-4-methoxyphenyl)-[(1S,8R)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone is COc1ccc(C(=O)N2[C@@H]3CCC[C@H]2c2nn(C)c(-c4cc(F)c(F)c(F)c4)c2C3)c(F)c1.
What is the InChIKey of (2-fluoro-4-methoxyphenyl)-[(1S,8R)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone?
The InChIKey is TTYTYEPMUUULHR-XCLFUZPHSA-N. The full InChI is InChI=1S/C24H21F4N3O2/c1-30-23(12-8-18(26)21(28)19(27)9-12)16-10-13-4-3-5-20(22(16)29-30)31(13)24(32)15-7-6-14(33-2)11-17(15)25/h6-9,11,13,20H,3-5,10H2,1-2H3/t13-,20+/m1/s1.
What are the key properties of (2-fluoro-4-methoxyphenyl)-[(1S,8R)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone?
(2-fluoro-4-methoxyphenyl)-[(1S,8R)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone has a molecular weight of 459.44 g/mol, XLogP of 4.94, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluoro-4-methoxyphenyl)-[(1S,8R)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone is sourced from PubChem (CID 146454942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).