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

C26H22F2N4O — CID 157222033

IUPAC[(1R,8S)-5-(3,5-difluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-isoquinolin-3-ylmethanone
SMILESCn1nc2c(c1-c1cc(F)cc(F)c1)C[C@@H]1CCC[C@H]2N1C(=O)c1cc2ccccc2cn1
InChIInChI=1S/C26H22F2N4O/c1-31-25(17-9-18(27)12-19(28)10-17)21-13-20-7-4-8-23(24(21)30-31)32(20)26(33)22-11-15-5-2-3-6-16(15)14-29-22/h2-3,5-6,9-12,14,20,23H,4,7-8,13H2,1H3/t20-,23+/m0/s1
InChIKeyATCKVPUPAPJCIE-NZQKXSOJSA-N
MW444.49 g/mol
LogP5.21
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]-isoquinolin-3-ylmethanone

[(1R,8S)-5-(3,5-difluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-isoquinolin-3-ylmethanone (PubChem CID 157222033) has the molecular formula C26H22F2N4O and a molecular weight of 444.49 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]-isoquinolin-3-ylmethanone.

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]-isoquinolin-3-ylmethanone
PubChem CID157222033
Molecular FormulaC26H22F2N4O
Molecular Weight444.49 g/mol
Exact Mass444.18
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]-isoquinolin-3-ylmethanone
SMILESCn1nc2c(c1-c1cc(F)cc(F)c1)C[C@@H]1CCC[C@H]2N1C(=O)c1cc2ccccc2cn1
InChIInChI=1S/C26H22F2N4O/c1-31-25(17-9-18(27)12-19(28)10-17)21-13-20-7-4-8-23(24(21)30-31)32(20)26(33)22-11-15-5-2-3-6-16(15)14-29-22/h2-3,5-6,9-12,14,20,23H,4,7-8,13H2,1H3/t20-,23+/m0/s1
InChIKeyATCKVPUPAPJCIE-NZQKXSOJSA-N
XLogP5.21
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.49
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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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]-isoquinolin-3-ylmethanone?
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]-isoquinolin-3-ylmethanone (CID 157222033) is [(1R,8S)-5-(3,5-difluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-isoquinolin-3-ylmethanone.
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]-isoquinolin-3-ylmethanone?
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]-isoquinolin-3-ylmethanone is Cn1nc2c(c1-c1cc(F)cc(F)c1)C[C@@H]1CCC[C@H]2N1C(=O)c1cc2ccccc2cn1.
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]-isoquinolin-3-ylmethanone?
The InChIKey is ATCKVPUPAPJCIE-NZQKXSOJSA-N. The full InChI is InChI=1S/C26H22F2N4O/c1-31-25(17-9-18(27)12-19(28)10-17)21-13-20-7-4-8-23(24(21)30-31)32(20)26(33)22-11-15-5-2-3-6-16(15)14-29-22/h2-3,5-6,9-12,14,20,23H,4,7-8,13H2,1H3/t20-,23+/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]-isoquinolin-3-ylmethanone?
[(1R,8S)-5-(3,5-difluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-isoquinolin-3-ylmethanone has a molecular weight of 444.49 g/mol, XLogP of 5.21, 2 rotatable bonds, 0 hydrogen bond donors, and 4 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]-isoquinolin-3-ylmethanone is sourced from PubChem (CID 157222033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).