5-(2-fluoroanilino)-3-[(9-methoxy-2,3,4,6,11,11a-hexahydro-1H-benzo[b]quinolizin-8-yl)amino]-1,2,4-triazine-6-carboxamide

C24H26FN7O2 — CID 175218392

IUPAC5-(2-fluoroanilino)-3-[(9-methoxy-2,3,4,6,11,11a-hexahydro-1H-benzo[b]quinolizin-8-yl)amino]-1,2,4-triazine-6-carboxamide
SMILESCOc1cc2c(cc1Nc1nnc(C(N)=O)c(Nc3ccccc3F)n1)CN1CCCCC1C2
InChIInChI=1S/C24H26FN7O2/c1-34-20-12-14-10-16-6-4-5-9-32(16)13-15(14)11-19(20)28-24-29-23(21(22(26)33)30-31-24)27-18-8-3-2-7-17(18)25/h2-3,7-8,11-12,16H,4-6,9-10,13H2,1H3,(H2,26,33)(H2,27,28,29,31)
InChIKeyAFMLZBCVSRNSHZ-UHFFFAOYSA-N
MW463.52 g/mol
LogP3.52
Rot. Bonds6

About 5-(2-fluoroanilino)-3-[(9-methoxy-2,3,4,6,11,11a-hexahydro-1H-benzo[b]quinolizin-8-yl)amino]-1,2,4-triazine-6-carboxamide

5-(2-fluoroanilino)-3-[(9-methoxy-2,3,4,6,11,11a-hexahydro-1H-benzo[b]quinolizin-8-yl)amino]-1,2,4-triazine-6-carboxamide (PubChem CID 175218392) has the molecular formula C24H26FN7O2 and a molecular weight of 463.52 g/mol. Its IUPAC name is 5-(2-fluoroanilino)-3-[(9-methoxy-2,3,4,6,11,11a-hexahydro-1H-benzo[b]quinolizin-8-yl)amino]-1,2,4-triazine-6-carboxamide.

Molecular Properties

Compound Name5-(2-fluoroanilino)-3-[(9-methoxy-2,3,4,6,11,11a-hexahydro-1H-benzo[b]quinolizin-8-yl)amino]-1,2,4-triazine-6-carboxamide
PubChem CID175218392
Molecular FormulaC24H26FN7O2
Molecular Weight463.52 g/mol
Exact Mass463.21
IUPAC Name5-(2-fluoroanilino)-3-[(9-methoxy-2,3,4,6,11,11a-hexahydro-1H-benzo[b]quinolizin-8-yl)amino]-1,2,4-triazine-6-carboxamide
SMILESCOc1cc2c(cc1Nc1nnc(C(N)=O)c(Nc3ccccc3F)n1)CN1CCCCC1C2
InChIInChI=1S/C24H26FN7O2/c1-34-20-12-14-10-16-6-4-5-9-32(16)13-15(14)11-19(20)28-24-29-23(21(22(26)33)30-31-24)27-18-8-3-2-7-17(18)25/h2-3,7-8,11-12,16H,4-6,9-10,13H2,1H3,(H2,26,33)(H2,27,28,29,31)
InChIKeyAFMLZBCVSRNSHZ-UHFFFAOYSA-N
XLogP3.52
TPSA118.29 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.52
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 5-(2-fluoroanilino)-3-[(9-methoxy-2,3,4,6,11,11a-hexahydro-1H-benzo[b]quinolizin-8-yl)amino]-1,2,4-triazine-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(2-fluoroanilino)-3-[(9-methoxy-2,3,4,6,11,11a-hexahydro-1H-benzo[b]quinolizin-8-yl)amino]-1,2,4-triazine-6-carboxamide?
The IUPAC name of 5-(2-fluoroanilino)-3-[(9-methoxy-2,3,4,6,11,11a-hexahydro-1H-benzo[b]quinolizin-8-yl)amino]-1,2,4-triazine-6-carboxamide (CID 175218392) is 5-(2-fluoroanilino)-3-[(9-methoxy-2,3,4,6,11,11a-hexahydro-1H-benzo[b]quinolizin-8-yl)amino]-1,2,4-triazine-6-carboxamide.
What is the SMILES notation for 5-(2-fluoroanilino)-3-[(9-methoxy-2,3,4,6,11,11a-hexahydro-1H-benzo[b]quinolizin-8-yl)amino]-1,2,4-triazine-6-carboxamide?
The canonical SMILES for 5-(2-fluoroanilino)-3-[(9-methoxy-2,3,4,6,11,11a-hexahydro-1H-benzo[b]quinolizin-8-yl)amino]-1,2,4-triazine-6-carboxamide is COc1cc2c(cc1Nc1nnc(C(N)=O)c(Nc3ccccc3F)n1)CN1CCCCC1C2.
What is the InChIKey of 5-(2-fluoroanilino)-3-[(9-methoxy-2,3,4,6,11,11a-hexahydro-1H-benzo[b]quinolizin-8-yl)amino]-1,2,4-triazine-6-carboxamide?
The InChIKey is AFMLZBCVSRNSHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN7O2/c1-34-20-12-14-10-16-6-4-5-9-32(16)13-15(14)11-19(20)28-24-29-23(21(22(26)33)30-31-24)27-18-8-3-2-7-17(18)25/h2-3,7-8,11-12,16H,4-6,9-10,13H2,1H3,(H2,26,33)(H2,27,28,29,31).
What are the key properties of 5-(2-fluoroanilino)-3-[(9-methoxy-2,3,4,6,11,11a-hexahydro-1H-benzo[b]quinolizin-8-yl)amino]-1,2,4-triazine-6-carboxamide?
5-(2-fluoroanilino)-3-[(9-methoxy-2,3,4,6,11,11a-hexahydro-1H-benzo[b]quinolizin-8-yl)amino]-1,2,4-triazine-6-carboxamide has a molecular weight of 463.52 g/mol, XLogP of 3.52, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-fluoroanilino)-3-[(9-methoxy-2,3,4,6,11,11a-hexahydro-1H-benzo[b]quinolizin-8-yl)amino]-1,2,4-triazine-6-carboxamide is sourced from PubChem (CID 175218392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).