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

C26H24ClN5O2 — CID 159455356

IUPAC[(1R,8S)-5-(3-chloro-4-methoxyphenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-quinoxalin-6-ylmethanone
SMILESCOc1ccc(-c2c3c(nn2C)[C@H]2CCC[C@@H](C3)N2C(=O)c2ccc3nccnc3c2)cc1Cl
InChIInChI=1S/C26H24ClN5O2/c1-31-25(15-7-9-23(34-2)19(27)12-15)18-14-17-4-3-5-22(24(18)30-31)32(17)26(33)16-6-8-20-21(13-16)29-11-10-28-20/h6-13,17,22H,3-5,14H2,1-2H3/t17-,22+/m0/s1
InChIKeyLTXBSXUTDZPSSV-HTAPYJJXSA-N
MW473.96 g/mol
LogP4.98
Rot. Bonds3

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

[(1R,8S)-5-(3-chloro-4-methoxyphenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-quinoxalin-6-ylmethanone (PubChem CID 159455356) has the molecular formula C26H24ClN5O2 and a molecular weight of 473.96 g/mol. Its IUPAC name is [(1R,8S)-5-(3-chloro-4-methoxyphenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-quinoxalin-6-ylmethanone.

Molecular Properties

Compound Name[(1R,8S)-5-(3-chloro-4-methoxyphenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-quinoxalin-6-ylmethanone
PubChem CID159455356
Molecular FormulaC26H24ClN5O2
Molecular Weight473.96 g/mol
Exact Mass473.16
IUPAC Name[(1R,8S)-5-(3-chloro-4-methoxyphenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-quinoxalin-6-ylmethanone
SMILESCOc1ccc(-c2c3c(nn2C)[C@H]2CCC[C@@H](C3)N2C(=O)c2ccc3nccnc3c2)cc1Cl
InChIInChI=1S/C26H24ClN5O2/c1-31-25(15-7-9-23(34-2)19(27)12-15)18-14-17-4-3-5-22(24(18)30-31)32(17)26(33)16-6-8-20-21(13-16)29-11-10-28-20/h6-13,17,22H,3-5,14H2,1-2H3/t17-,22+/m0/s1
InChIKeyLTXBSXUTDZPSSV-HTAPYJJXSA-N
XLogP4.98
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.96
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of [(1R,8S)-5-(3-chloro-4-methoxyphenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-quinoxalin-6-ylmethanone?
The IUPAC name of [(1R,8S)-5-(3-chloro-4-methoxyphenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-quinoxalin-6-ylmethanone (CID 159455356) is [(1R,8S)-5-(3-chloro-4-methoxyphenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-quinoxalin-6-ylmethanone.
What is the SMILES notation for [(1R,8S)-5-(3-chloro-4-methoxyphenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-quinoxalin-6-ylmethanone?
The canonical SMILES for [(1R,8S)-5-(3-chloro-4-methoxyphenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-quinoxalin-6-ylmethanone is COc1ccc(-c2c3c(nn2C)[C@H]2CCC[C@@H](C3)N2C(=O)c2ccc3nccnc3c2)cc1Cl.
What is the InChIKey of [(1R,8S)-5-(3-chloro-4-methoxyphenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-quinoxalin-6-ylmethanone?
The InChIKey is LTXBSXUTDZPSSV-HTAPYJJXSA-N. The full InChI is InChI=1S/C26H24ClN5O2/c1-31-25(15-7-9-23(34-2)19(27)12-15)18-14-17-4-3-5-22(24(18)30-31)32(17)26(33)16-6-8-20-21(13-16)29-11-10-28-20/h6-13,17,22H,3-5,14H2,1-2H3/t17-,22+/m0/s1.
What are the key properties of [(1R,8S)-5-(3-chloro-4-methoxyphenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-quinoxalin-6-ylmethanone?
[(1R,8S)-5-(3-chloro-4-methoxyphenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-quinoxalin-6-ylmethanone has a molecular weight of 473.96 g/mol, XLogP of 4.98, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,8S)-5-(3-chloro-4-methoxyphenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-quinoxalin-6-ylmethanone is sourced from PubChem (CID 159455356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).