2,3-difluoro-4-(8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridin-7-yl)phenol;2-fluoro-4-(2-methyl-8,9,10,11-tetrahydro-3H-pyrrolo[3,2-a]phenanthridin-7-yl)phenol;N'-hydroxy-4-(8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridin-7-yl)benzenecarboximidamide;methyl 4-(8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridin-7-yl)benzoate;4-(8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridin-7-yl)benzamide

C110H94F3N13O6 — CID 159683379

IUPAC2,3-difluoro-4-(8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridin-7-yl)phenol;2-fluoro-4-(2-methyl-8,9,10,11-tetrahydro-3H-pyrrolo[3,2-a]phenanthridin-7-yl)phenol;N'-hydroxy-4-(8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridin-7-yl)benzenecarboximidamide;methyl 4-(8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridin-7-yl)benzoate;4-(8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridin-7-yl)benzamide
SMILESCOC(=O)c1ccc(-c2[nH]c3ccc4nccc4c3c3c2CCCC3)cc1.Cc1cc2c(ccc3nc(-c4ccc(O)c(F)c4)c4c(c32)CCCC4)[nH]1.NC(=NO)c1ccc(-c2[nH]c3ccc4nccc4c3c3c2CCCC3)cc1.NC(=O)c1ccc(-c2[nH]c3ccc4nccc4c3c3c2CCCC3)cc1.Oc1ccc(-c2[nH]c3ccc4nccc4c3c3c2CCCC3)c(F)c1F
InChIInChI=1S/C23H20N2O2.C22H19FN2O.C22H20N4O.C22H19N3O.C21H16F2N2O/c1-27-23(26)15-8-6-14(7-9-15)22-17-5-3-2-4-16(17)21-18-12-13-24-19(18)10-11-20(21)25-22;1-12-10-16-18(24-12)7-8-19-21(16)14-4-2-3-5-15(14)22(25-19)13-6-9-20(26)17(23)11-13;23-22(26-27)14-7-5-13(6-8-14)21-16-4-2-1-3-15(16)20-17-11-12-24-18(17)9-10-19(20)25-21;23-22(26)14-7-5-13(6-8-14)21-16-4-2-1-3-15(16)20-17-11-12-24-18(17)9-10-19(20)25-21;22-19-14(5-8-17(26)20(19)23)21-12-4-2-1-3-11(12)18-13-9-10-24-15(13)6-7-16(18)25-21/h6-13,25H,2-5H2,1H3;6-11,24,26H,2-5H2,1H3;5-12,25,27H,1-4H2,(H2,23,26);5-12,25H,1-4H2,(H2,23,26);5-10,25-26H,1-4H2
InChIKeyOFRDFOFNZMLTNS-UHFFFAOYSA-N
MW1751.04 g/mol
LogP24.43
Rot. Bonds8

About 2,3-difluoro-4-(8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridin-7-yl)phenol;2-fluoro-4-(2-methyl-8,9,10,11-tetrahydro-3H-pyrrolo[3,2-a]phenanthridin-7-yl)phenol;N'-hydroxy-4-(8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridin-7-yl)benzenecarboximidamide;methyl 4-(8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridin-7-yl)benzoate;4-(8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridin-7-yl)benzamide

2,3-difluoro-4-(8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridin-7-yl)phenol;2-fluoro-4-(2-methyl-8,9,10,11-tetrahydro-3H-pyrrolo[3,2-a]phenanthridin-7-yl)phenol;N'-hydroxy-4-(8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridin-7-yl)benzenecarboximidamide;methyl 4-(8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridin-7-yl)benzoate;4-(8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridin-7-yl)benzamide (PubChem CID 159683379) has the molecular formula C110H94F3N13O6 and a molecular weight of 1751.04 g/mol. Its IUPAC name is 2,3-difluoro-4-(8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridin-7-yl)phenol;2-fluoro-4-(2-methyl-8,9,10,11-tetrahydro-3H-pyrrolo[3,2-a]phenanthridin-7-yl)phenol;N'-hydroxy-4-(8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridin-7-yl)benzenecarboximidamide;methyl 4-(8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridin-7-yl)benzoate;4-(8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridin-7-yl)benzamide.

Molecular Properties

Compound Name2,3-difluoro-4-(8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridin-7-yl)phenol;2-fluoro-4-(2-methyl-8,9,10,11-tetrahydro-3H-pyrrolo[3,2-a]phenanthridin-7-yl)phenol;N'-hydroxy-4-(8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridin-7-yl)benzenecarboximidamide;methyl 4-(8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridin-7-yl)benzoate;4-(8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridin-7-yl)benzamide
PubChem CID159683379
Molecular FormulaC110H94F3N13O6
Molecular Weight1751.04 g/mol
Exact Mass1749.74
IUPAC Name2,3-difluoro-4-(8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridin-7-yl)phenol;2-fluoro-4-(2-methyl-8,9,10,11-tetrahydro-3H-pyrrolo[3,2-a]phenanthridin-7-yl)phenol;N'-hydroxy-4-(8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridin-7-yl)benzenecarboximidamide;methyl 4-(8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridin-7-yl)benzoate;4-(8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridin-7-yl)benzamide
SMILESCOC(=O)c1ccc(-c2[nH]c3ccc4nccc4c3c3c2CCCC3)cc1.Cc1cc2c(ccc3nc(-c4ccc(O)c(F)c4)c4c(c32)CCCC4)[nH]1.NC(=NO)c1ccc(-c2[nH]c3ccc4nccc4c3c3c2CCCC3)cc1.NC(=O)c1ccc(-c2[nH]c3ccc4nccc4c3c3c2CCCC3)cc1.Oc1ccc(-c2[nH]c3ccc4nccc4c3c3c2CCCC3)c(F)c1F
InChIInChI=1S/C23H20N2O2.C22H19FN2O.C22H20N4O.C22H19N3O.C21H16F2N2O/c1-27-23(26)15-8-6-14(7-9-15)22-17-5-3-2-4-16(17)21-18-12-13-24-19(18)10-11-20(21)25-22;1-12-10-16-18(24-12)7-8-19-21(16)14-4-2-3-5-15(14)22(25-19)13-6-9-20(26)17(23)11-13;23-22(26-27)14-7-5-13(6-8-14)21-16-4-2-1-3-15(16)20-17-11-12-24-18(17)9-10-19(20)25-21;23-22(26)14-7-5-13(6-8-14)21-16-4-2-1-3-15(16)20-17-11-12-24-18(17)9-10-19(20)25-21;22-19-14(5-8-17(26)20(19)23)21-12-4-2-1-3-11(12)18-13-9-10-24-15(13)6-7-16(18)25-21/h6-13,25H,2-5H2,1H3;6-11,24,26H,2-5H2,1H3;5-12,25,27H,1-4H2,(H2,23,26);5-12,25H,1-4H2,(H2,23,26);5-10,25-26H,1-4H2
InChIKeyOFRDFOFNZMLTNS-UHFFFAOYSA-N
XLogP24.43
TPSA311.86 Ų
H-Bond Donors10
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms132
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001751.04
LogP ≤ 524.43
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2,3-difluoro-4-(8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridin-7-yl)phenol;2-fluoro-4-(2-methyl-8,9,10,11-tetrahydro-3H-pyrrolo[3,2-a]phenanthridin-7-yl)phenol;N'-hydroxy-4-(8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridin-7-yl)benzenecarboximidamide;methyl 4-(8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridin-7-yl)benzoate;4-(8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridin-7-yl)benzamide with MolForge

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Related Compounds

2-fluoro-4-(2-methyl-8,9,10,11-tetrahydro-3H-pyrrolo[3,2-a]phenanthridin-7-yl)phenol;N'-hydroxy-4-(8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridin-7-yl)benzenecarboximidamide;methyl 4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)benzoate;methyl 4-(8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridin-7-yl)benzoate;4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)benzamide
CID 160667689

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-4-(8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridin-7-yl)phenol;2-fluoro-4-(2-methyl-8,9,10,11-tetrahydro-3H-pyrrolo[3,2-a]phenanthridin-7-yl)phenol;N'-hydroxy-4-(8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridin-7-yl)benzenecarboximidamide;methyl 4-(8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridin-7-yl)benzoate;4-(8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridin-7-yl)benzamide?
The IUPAC name of 2,3-difluoro-4-(8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridin-7-yl)phenol;2-fluoro-4-(2-methyl-8,9,10,11-tetrahydro-3H-pyrrolo[3,2-a]phenanthridin-7-yl)phenol;N'-hydroxy-4-(8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridin-7-yl)benzenecarboximidamide;methyl 4-(8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridin-7-yl)benzoate;4-(8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridin-7-yl)benzamide (CID 159683379) is 2,3-difluoro-4-(8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridin-7-yl)phenol;2-fluoro-4-(2-methyl-8,9,10,11-tetrahydro-3H-pyrrolo[3,2-a]phenanthridin-7-yl)phenol;N'-hydroxy-4-(8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridin-7-yl)benzenecarboximidamide;methyl 4-(8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridin-7-yl)benzoate;4-(8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridin-7-yl)benzamide.
What is the SMILES notation for 2,3-difluoro-4-(8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridin-7-yl)phenol;2-fluoro-4-(2-methyl-8,9,10,11-tetrahydro-3H-pyrrolo[3,2-a]phenanthridin-7-yl)phenol;N'-hydroxy-4-(8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridin-7-yl)benzenecarboximidamide;methyl 4-(8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridin-7-yl)benzoate;4-(8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridin-7-yl)benzamide?
The canonical SMILES for 2,3-difluoro-4-(8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridin-7-yl)phenol;2-fluoro-4-(2-methyl-8,9,10,11-tetrahydro-3H-pyrrolo[3,2-a]phenanthridin-7-yl)phenol;N'-hydroxy-4-(8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridin-7-yl)benzenecarboximidamide;methyl 4-(8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridin-7-yl)benzoate;4-(8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridin-7-yl)benzamide is COC(=O)c1ccc(-c2[nH]c3ccc4nccc4c3c3c2CCCC3)cc1.Cc1cc2c(ccc3nc(-c4ccc(O)c(F)c4)c4c(c32)CCCC4)[nH]1.NC(=NO)c1ccc(-c2[nH]c3ccc4nccc4c3c3c2CCCC3)cc1.NC(=O)c1ccc(-c2[nH]c3ccc4nccc4c3c3c2CCCC3)cc1.Oc1ccc(-c2[nH]c3ccc4nccc4c3c3c2CCCC3)c(F)c1F.
What is the InChIKey of 2,3-difluoro-4-(8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridin-7-yl)phenol;2-fluoro-4-(2-methyl-8,9,10,11-tetrahydro-3H-pyrrolo[3,2-a]phenanthridin-7-yl)phenol;N'-hydroxy-4-(8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridin-7-yl)benzenecarboximidamide;methyl 4-(8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridin-7-yl)benzoate;4-(8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridin-7-yl)benzamide?
The InChIKey is OFRDFOFNZMLTNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O2.C22H19FN2O.C22H20N4O.C22H19N3O.C21H16F2N2O/c1-27-23(26)15-8-6-14(7-9-15)22-17-5-3-2-4-16(17)21-18-12-13-24-19(18)10-11-20(21)25-22;1-12-10-16-18(24-12)7-8-19-21(16)14-4-2-3-5-15(14)22(25-19)13-6-9-20(26)17(23)11-13;23-22(26-27)14-7-5-13(6-8-14)21-16-4-2-1-3-15(16)20-17-11-12-24-18(17)9-10-19(20)25-21;23-22(26)14-7-5-13(6-8-14)21-16-4-2-1-3-15(16)20-17-11-12-24-18(17)9-10-19(20)25-21;22-19-14(5-8-17(26)20(19)23)21-12-4-2-1-3-11(12)18-13-9-10-24-15(13)6-7-16(18)25-21/h6-13,25H,2-5H2,1H3;6-11,24,26H,2-5H2,1H3;5-12,25,27H,1-4H2,(H2,23,26);5-12,25H,1-4H2,(H2,23,26);5-10,25-26H,1-4H2.
What are the key properties of 2,3-difluoro-4-(8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridin-7-yl)phenol;2-fluoro-4-(2-methyl-8,9,10,11-tetrahydro-3H-pyrrolo[3,2-a]phenanthridin-7-yl)phenol;N'-hydroxy-4-(8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridin-7-yl)benzenecarboximidamide;methyl 4-(8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridin-7-yl)benzoate;4-(8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridin-7-yl)benzamide?
2,3-difluoro-4-(8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridin-7-yl)phenol;2-fluoro-4-(2-methyl-8,9,10,11-tetrahydro-3H-pyrrolo[3,2-a]phenanthridin-7-yl)phenol;N'-hydroxy-4-(8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridin-7-yl)benzenecarboximidamide;methyl 4-(8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridin-7-yl)benzoate;4-(8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridin-7-yl)benzamide has a molecular weight of 1751.04 g/mol, XLogP of 24.43, 8 rotatable bonds, 10 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-4-(8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridin-7-yl)phenol;2-fluoro-4-(2-methyl-8,9,10,11-tetrahydro-3H-pyrrolo[3,2-a]phenanthridin-7-yl)phenol;N'-hydroxy-4-(8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridin-7-yl)benzenecarboximidamide;methyl 4-(8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridin-7-yl)benzoate;4-(8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridin-7-yl)benzamide is sourced from PubChem (CID 159683379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).