4-[(6aR,10aR)-13-chloro-6-(4-nitrophenyl)-8,9,10,10a-tetrahydro-7H-phthalazino[1,2-c][1,2,4]benzotriazin-6a-yl]morpholine

C24H25ClN6O3 — CID 28559507

IUPAC4-[(6aR,10aR)-13-chloro-6-(4-nitrophenyl)-8,9,10,10a-tetrahydro-7H-phthalazino[1,2-c][1,2,4]benzotriazin-6a-yl]morpholine
SMILESO=[N+]([O-])c1ccc(N2N=C3c4ccccc4C(Cl)=NN3[C@@H]3CCCC[C@]32N2CCOCC2)cc1
InChIInChI=1S/C24H25ClN6O3/c25-22-19-5-1-2-6-20(19)23-27-30(17-8-10-18(11-9-17)31(32)33)24(28-13-15-34-16-14-28)12-4-3-7-21(24)29(23)26-22/h1-2,5-6,8-11,21H,3-4,7,12-16H2/t21-,24-/m1/s1
InChIKeyCTTQAZGSWYRPNV-ZJSXRUAMSA-N
MW480.96 g/mol
LogP3.96
Rot. Bonds3

About 4-[(6aR,10aR)-13-chloro-6-(4-nitrophenyl)-8,9,10,10a-tetrahydro-7H-phthalazino[1,2-c][1,2,4]benzotriazin-6a-yl]morpholine

4-[(6aR,10aR)-13-chloro-6-(4-nitrophenyl)-8,9,10,10a-tetrahydro-7H-phthalazino[1,2-c][1,2,4]benzotriazin-6a-yl]morpholine (PubChem CID 28559507) has the molecular formula C24H25ClN6O3 and a molecular weight of 480.96 g/mol. Its IUPAC name is 4-[(6aR,10aR)-13-chloro-6-(4-nitrophenyl)-8,9,10,10a-tetrahydro-7H-phthalazino[1,2-c][1,2,4]benzotriazin-6a-yl]morpholine.

Molecular Properties

Compound Name4-[(6aR,10aR)-13-chloro-6-(4-nitrophenyl)-8,9,10,10a-tetrahydro-7H-phthalazino[1,2-c][1,2,4]benzotriazin-6a-yl]morpholine
PubChem CID28559507
Molecular FormulaC24H25ClN6O3
Molecular Weight480.96 g/mol
Exact Mass480.17
IUPAC Name4-[(6aR,10aR)-13-chloro-6-(4-nitrophenyl)-8,9,10,10a-tetrahydro-7H-phthalazino[1,2-c][1,2,4]benzotriazin-6a-yl]morpholine
SMILESO=[N+]([O-])c1ccc(N2N=C3c4ccccc4C(Cl)=NN3[C@@H]3CCCC[C@]32N2CCOCC2)cc1
InChIInChI=1S/C24H25ClN6O3/c25-22-19-5-1-2-6-20(19)23-27-30(17-8-10-18(11-9-17)31(32)33)24(28-13-15-34-16-14-28)12-4-3-7-21(24)29(23)26-22/h1-2,5-6,8-11,21H,3-4,7,12-16H2/t21-,24-/m1/s1
InChIKeyCTTQAZGSWYRPNV-ZJSXRUAMSA-N
XLogP3.96
TPSA86.81 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.96
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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CID 98082858
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CID 177318557
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CID 10897786

Frequently Asked Questions

What is the IUPAC name of 4-[(6aR,10aR)-13-chloro-6-(4-nitrophenyl)-8,9,10,10a-tetrahydro-7H-phthalazino[1,2-c][1,2,4]benzotriazin-6a-yl]morpholine?
The IUPAC name of 4-[(6aR,10aR)-13-chloro-6-(4-nitrophenyl)-8,9,10,10a-tetrahydro-7H-phthalazino[1,2-c][1,2,4]benzotriazin-6a-yl]morpholine (CID 28559507) is 4-[(6aR,10aR)-13-chloro-6-(4-nitrophenyl)-8,9,10,10a-tetrahydro-7H-phthalazino[1,2-c][1,2,4]benzotriazin-6a-yl]morpholine.
What is the SMILES notation for 4-[(6aR,10aR)-13-chloro-6-(4-nitrophenyl)-8,9,10,10a-tetrahydro-7H-phthalazino[1,2-c][1,2,4]benzotriazin-6a-yl]morpholine?
The canonical SMILES for 4-[(6aR,10aR)-13-chloro-6-(4-nitrophenyl)-8,9,10,10a-tetrahydro-7H-phthalazino[1,2-c][1,2,4]benzotriazin-6a-yl]morpholine is O=[N+]([O-])c1ccc(N2N=C3c4ccccc4C(Cl)=NN3[C@@H]3CCCC[C@]32N2CCOCC2)cc1.
What is the InChIKey of 4-[(6aR,10aR)-13-chloro-6-(4-nitrophenyl)-8,9,10,10a-tetrahydro-7H-phthalazino[1,2-c][1,2,4]benzotriazin-6a-yl]morpholine?
The InChIKey is CTTQAZGSWYRPNV-ZJSXRUAMSA-N. The full InChI is InChI=1S/C24H25ClN6O3/c25-22-19-5-1-2-6-20(19)23-27-30(17-8-10-18(11-9-17)31(32)33)24(28-13-15-34-16-14-28)12-4-3-7-21(24)29(23)26-22/h1-2,5-6,8-11,21H,3-4,7,12-16H2/t21-,24-/m1/s1.
What are the key properties of 4-[(6aR,10aR)-13-chloro-6-(4-nitrophenyl)-8,9,10,10a-tetrahydro-7H-phthalazino[1,2-c][1,2,4]benzotriazin-6a-yl]morpholine?
4-[(6aR,10aR)-13-chloro-6-(4-nitrophenyl)-8,9,10,10a-tetrahydro-7H-phthalazino[1,2-c][1,2,4]benzotriazin-6a-yl]morpholine has a molecular weight of 480.96 g/mol, XLogP of 3.96, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6aR,10aR)-13-chloro-6-(4-nitrophenyl)-8,9,10,10a-tetrahydro-7H-phthalazino[1,2-c][1,2,4]benzotriazin-6a-yl]morpholine is sourced from PubChem (CID 28559507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).