7-[(3aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(2-methyl-1,3-benzoxazol-6-yl)-1,9a-dihydropyrido[1,2-a][1,3]azaphosphinin-4-one

C22H23N4O2P — CID 145200014

IUPAC7-[(3aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(2-methyl-1,3-benzoxazol-6-yl)-1,9a-dihydropyrido[1,2-a][1,3]azaphosphinin-4-one
SMILESCc1nc2ccc(C3=CC(=O)N4C=C(N5CC6CNC[C@H]6C5)C=CC4P3)cc2o1
InChIInChI=1S/C22H23N4O2P/c1-13-24-18-4-2-14(6-19(18)28-13)20-7-21(27)26-12-17(3-5-22(26)29-20)25-10-15-8-23-9-16(15)11-25/h2-7,12,15-16,22-23,29H,8-11H2,1H3/t15-,16?,22?/m0/s1
InChIKeyLLOLRQFGEJCJCU-KKWNJKKUSA-N
MW406.43 g/mol
LogP2.89
Rot. Bonds2

About 7-[(3aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(2-methyl-1,3-benzoxazol-6-yl)-1,9a-dihydropyrido[1,2-a][1,3]azaphosphinin-4-one

7-[(3aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(2-methyl-1,3-benzoxazol-6-yl)-1,9a-dihydropyrido[1,2-a][1,3]azaphosphinin-4-one (PubChem CID 145200014) has the molecular formula C22H23N4O2P and a molecular weight of 406.43 g/mol. Its IUPAC name is 7-[(3aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(2-methyl-1,3-benzoxazol-6-yl)-1,9a-dihydropyrido[1,2-a][1,3]azaphosphinin-4-one.

Molecular Properties

Compound Name7-[(3aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(2-methyl-1,3-benzoxazol-6-yl)-1,9a-dihydropyrido[1,2-a][1,3]azaphosphinin-4-one
PubChem CID145200014
Molecular FormulaC22H23N4O2P
Molecular Weight406.43 g/mol
Exact Mass406.16
IUPAC Name7-[(3aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(2-methyl-1,3-benzoxazol-6-yl)-1,9a-dihydropyrido[1,2-a][1,3]azaphosphinin-4-one
SMILESCc1nc2ccc(C3=CC(=O)N4C=C(N5CC6CNC[C@H]6C5)C=CC4P3)cc2o1
InChIInChI=1S/C22H23N4O2P/c1-13-24-18-4-2-14(6-19(18)28-13)20-7-21(27)26-12-17(3-5-22(26)29-20)25-10-15-8-23-9-16(15)11-25/h2-7,12,15-16,22-23,29H,8-11H2,1H3/t15-,16?,22?/m0/s1
InChIKeyLLOLRQFGEJCJCU-KKWNJKKUSA-N
XLogP2.89
TPSA61.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.43
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 7-[(3aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(2-methyl-1,3-benzoxazol-6-yl)-1,9a-dihydropyrido[1,2-a][1,3]azaphosphinin-4-one with MolForge

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Related Compounds

7-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-(2-methyl-1,3-benzoxazol-6-yl)-1,9a-dihydropyrido[1,2-a][1,3]azaphosphinin-4-one
CID 142362167
2-(3-fluorophenyl)-7-piperazin-1-yl-1,9a-dihydropyrido[1,2-a][1,3]azaphosphinin-4-one
CID 144885451
2-(6-methylimidazo[1,2-a]pyrazin-2-yl)-7-[(3S)-3-methylpiperazin-1-yl]-1,9a-dihydropyrido[1,2-a][1,3]azaphosphinin-4-one
CID 142362082
6-(azetidin-3-yloxy)-2-methyl-1,3-benzoxazole
CID 84672190
7-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(2-methyl-1,3-benzoxazol-6-yl)pyrido[1,2-a]pyrimidin-4-one;7-(4-aminopiperidin-1-yl)-2-(2-methyl-1,3-benzoxazol-6-yl)pyrido[1,2-a]pyrimidin-4-one;7-[4-(dimethylamino)piperidin-1-yl]-2-(2-methyl-1,3-benzoxazol-6-yl)pyrido[1,2-a]pyrimidin-4-one;7-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-2-(2-methyl-1,3-benzoxazol-6-yl)pyrido[1,2-a]pyrimidin-4-one;7-[(3R)-3,4-dimethylpiperazin-1-yl]-2-(2-methyl-1,3-benzoxazol-6-yl)pyrido[1,2-a]pyrimidin-4-one
CID 158655720
4-(2-methyl-1,3-benzoxazol-6-yl)-3H-1,3-thiazol-2-one
CID 116966109
6-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-methyl-1,3-benzoxazole
CID 116888966
4-(2-methyl-1,3-benzoxazol-6-yl)imidazolidin-2-one
CID 116855847
1-[4-[(2-methyl-1,3-benzoxazol-6-yl)sulfonyl]-1,4-diazepan-1-yl]ethanone
CID 110796415
6-iodo-2-methyl-1,3-benzoxazole
CID 119084609
2-methyl-6-[(1-methylpiperazin-2-yl)methyl]-1,3-benzoxazole
CID 116928063
2-methyl-6-(4-methylpiperidin-1-yl)sulfonyl-1,3-benzoxazole
CID 110759784

Frequently Asked Questions

What is the IUPAC name of 7-[(3aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(2-methyl-1,3-benzoxazol-6-yl)-1,9a-dihydropyrido[1,2-a][1,3]azaphosphinin-4-one?
The IUPAC name of 7-[(3aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(2-methyl-1,3-benzoxazol-6-yl)-1,9a-dihydropyrido[1,2-a][1,3]azaphosphinin-4-one (CID 145200014) is 7-[(3aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(2-methyl-1,3-benzoxazol-6-yl)-1,9a-dihydropyrido[1,2-a][1,3]azaphosphinin-4-one.
What is the SMILES notation for 7-[(3aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(2-methyl-1,3-benzoxazol-6-yl)-1,9a-dihydropyrido[1,2-a][1,3]azaphosphinin-4-one?
The canonical SMILES for 7-[(3aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(2-methyl-1,3-benzoxazol-6-yl)-1,9a-dihydropyrido[1,2-a][1,3]azaphosphinin-4-one is Cc1nc2ccc(C3=CC(=O)N4C=C(N5CC6CNC[C@H]6C5)C=CC4P3)cc2o1.
What is the InChIKey of 7-[(3aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(2-methyl-1,3-benzoxazol-6-yl)-1,9a-dihydropyrido[1,2-a][1,3]azaphosphinin-4-one?
The InChIKey is LLOLRQFGEJCJCU-KKWNJKKUSA-N. The full InChI is InChI=1S/C22H23N4O2P/c1-13-24-18-4-2-14(6-19(18)28-13)20-7-21(27)26-12-17(3-5-22(26)29-20)25-10-15-8-23-9-16(15)11-25/h2-7,12,15-16,22-23,29H,8-11H2,1H3/t15-,16?,22?/m0/s1.
What are the key properties of 7-[(3aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(2-methyl-1,3-benzoxazol-6-yl)-1,9a-dihydropyrido[1,2-a][1,3]azaphosphinin-4-one?
7-[(3aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(2-methyl-1,3-benzoxazol-6-yl)-1,9a-dihydropyrido[1,2-a][1,3]azaphosphinin-4-one has a molecular weight of 406.43 g/mol, XLogP of 2.89, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(2-methyl-1,3-benzoxazol-6-yl)-1,9a-dihydropyrido[1,2-a][1,3]azaphosphinin-4-one is sourced from PubChem (CID 145200014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).