[(1R,8S)-5-(3,5-difluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-(7-fluoroquinoxalin-6-yl)methanone

C25H20F3N5O — CID 158853580

IUPAC[(1R,8S)-5-(3,5-difluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-(7-fluoroquinoxalin-6-yl)methanone
SMILESCn1nc2c(c1-c1cc(F)cc(F)c1)C[C@@H]1CCC[C@H]2N1C(=O)c1cc2nccnc2cc1F
InChIInChI=1S/C25H20F3N5O/c1-32-24(13-7-14(26)9-15(27)8-13)18-10-16-3-2-4-22(23(18)31-32)33(16)25(34)17-11-20-21(12-19(17)28)30-6-5-29-20/h5-9,11-12,16,22H,2-4,10H2,1H3/t16-,22+/m0/s1
InChIKeyIZTLSFGIPRIITE-KSFYIVLOSA-N
MW463.46 g/mol
LogP4.74
Rot. Bonds2

About [(1R,8S)-5-(3,5-difluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-(7-fluoroquinoxalin-6-yl)methanone

[(1R,8S)-5-(3,5-difluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-(7-fluoroquinoxalin-6-yl)methanone (PubChem CID 158853580) has the molecular formula C25H20F3N5O and a molecular weight of 463.46 g/mol. Its IUPAC name is [(1R,8S)-5-(3,5-difluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-(7-fluoroquinoxalin-6-yl)methanone.

Molecular Properties

Compound Name[(1R,8S)-5-(3,5-difluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-(7-fluoroquinoxalin-6-yl)methanone
PubChem CID158853580
Molecular FormulaC25H20F3N5O
Molecular Weight463.46 g/mol
Exact Mass463.16
IUPAC Name[(1R,8S)-5-(3,5-difluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-(7-fluoroquinoxalin-6-yl)methanone
SMILESCn1nc2c(c1-c1cc(F)cc(F)c1)C[C@@H]1CCC[C@H]2N1C(=O)c1cc2nccnc2cc1F
InChIInChI=1S/C25H20F3N5O/c1-32-24(13-7-14(26)9-15(27)8-13)18-10-16-3-2-4-22(23(18)31-32)33(16)25(34)17-11-20-21(12-19(17)28)30-6-5-29-20/h5-9,11-12,16,22H,2-4,10H2,1H3/t16-,22+/m0/s1
InChIKeyIZTLSFGIPRIITE-KSFYIVLOSA-N
XLogP4.74
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.46
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(1R,8S)-5-(3,5-difluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-(7-fluoroquinoxalin-6-yl)methanone with MolForge

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Related Compounds

CID 2980529
CID 2980529
CID 46907145
CID 46907145
CID 122188592
CID 122188592
CID 135300353
CID 135300353
CID 135300396
CID 135300396
CID 135300400
CID 135300400
CID 135300405
CID 135300405
CID 135300410
CID 135300410
CID 160312974
CID 160312974
CID 168058532
CID 168058532
CID 168058605
CID 168058605
CID 168058606
CID 168058606

Frequently Asked Questions

What is the IUPAC name of [(1R,8S)-5-(3,5-difluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-(7-fluoroquinoxalin-6-yl)methanone?
The IUPAC name of [(1R,8S)-5-(3,5-difluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-(7-fluoroquinoxalin-6-yl)methanone (CID 158853580) is [(1R,8S)-5-(3,5-difluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-(7-fluoroquinoxalin-6-yl)methanone.
What is the SMILES notation for [(1R,8S)-5-(3,5-difluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-(7-fluoroquinoxalin-6-yl)methanone?
The canonical SMILES for [(1R,8S)-5-(3,5-difluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-(7-fluoroquinoxalin-6-yl)methanone is Cn1nc2c(c1-c1cc(F)cc(F)c1)C[C@@H]1CCC[C@H]2N1C(=O)c1cc2nccnc2cc1F.
What is the InChIKey of [(1R,8S)-5-(3,5-difluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-(7-fluoroquinoxalin-6-yl)methanone?
The InChIKey is IZTLSFGIPRIITE-KSFYIVLOSA-N. The full InChI is InChI=1S/C25H20F3N5O/c1-32-24(13-7-14(26)9-15(27)8-13)18-10-16-3-2-4-22(23(18)31-32)33(16)25(34)17-11-20-21(12-19(17)28)30-6-5-29-20/h5-9,11-12,16,22H,2-4,10H2,1H3/t16-,22+/m0/s1.
What are the key properties of [(1R,8S)-5-(3,5-difluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-(7-fluoroquinoxalin-6-yl)methanone?
[(1R,8S)-5-(3,5-difluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-(7-fluoroquinoxalin-6-yl)methanone has a molecular weight of 463.46 g/mol, XLogP of 4.74, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,8S)-5-(3,5-difluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-(7-fluoroquinoxalin-6-yl)methanone is sourced from PubChem (CID 158853580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).