7-(2,2-difluoro-1,3-benzodioxol-5-yl)-8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridine;4-(9,9-dimethyl-6,8,10,11-tetrahydropyrrolo[3,2-a]phenanthridin-7-yl)phenol;5-(8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridin-7-yl)benzene-1,2,3-triol;4-(6,7,8,9-tetrahydro-1H-pyrrolo[2,3-c]phenanthridin-5-yl)phenol;7-(3,4,5-trimethoxyphenyl)-8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridine

C111H98F2N10O10 — CID 163766175

IUPAC7-(2,2-difluoro-1,3-benzodioxol-5-yl)-8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridine;4-(9,9-dimethyl-6,8,10,11-tetrahydropyrrolo[3,2-a]phenanthridin-7-yl)phenol;5-(8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridin-7-yl)benzene-1,2,3-triol;4-(6,7,8,9-tetrahydro-1H-pyrrolo[2,3-c]phenanthridin-5-yl)phenol;7-(3,4,5-trimethoxyphenyl)-8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridine
SMILESCC1(C)CCc2c(c(-c3ccc(O)cc3)[nH]c3ccc4nccc4c23)C1.COc1cc(-c2[nH]c3ccc4nccc4c3c3c2CCCC3)cc(OC)c1OC.FC1(F)Oc2ccc(-c3[nH]c4ccc5nccc5c4c4c3CCCC4)cc2O1.Oc1cc(-c2[nH]c3ccc4nccc4c3c3c2CCCC3)cc(O)c1O.Oc1ccc(-c2nc3c(ccc4[nH]ccc43)c3c2CCCC3)cc1
InChIInChI=1S/C24H24N2O3.C23H22N2O.C22H16F2N2O2.C21H18N2O3.C21H18N2O/c1-27-20-12-14(13-21(28-2)24(20)29-3)23-16-7-5-4-6-15(16)22-17-10-11-25-18(17)8-9-19(22)26-23;1-23(2)11-9-16-18(13-23)22(14-3-5-15(26)6-4-14)25-20-8-7-19-17(21(16)20)10-12-24-19;23-22(24)27-18-8-5-12(11-19(18)28-22)21-14-4-2-1-3-13(14)20-15-9-10-25-16(15)6-7-17(20)26-21;24-17-9-11(10-18(25)21(17)26)20-13-4-2-1-3-12(13)19-14-7-8-22-15(14)5-6-16(19)23-20;24-14-7-5-13(6-8-14)20-16-4-2-1-3-15(16)17-9-10-19-18(11-12-22-19)21(17)23-20/h8-13,26H,4-7H2,1-3H3;3-8,10,12,25-26H,9,11,13H2,1-2H3;5-11,26H,1-4H2;5-10,23-26H,1-4H2;5-12,22,24H,1-4H2
InChIKeyQMXNHAVPCRUAOG-UHFFFAOYSA-N
MW1770.06 g/mol
LogP25.82
Rot. Bonds8

About 7-(2,2-difluoro-1,3-benzodioxol-5-yl)-8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridine;4-(9,9-dimethyl-6,8,10,11-tetrahydropyrrolo[3,2-a]phenanthridin-7-yl)phenol;5-(8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridin-7-yl)benzene-1,2,3-triol;4-(6,7,8,9-tetrahydro-1H-pyrrolo[2,3-c]phenanthridin-5-yl)phenol;7-(3,4,5-trimethoxyphenyl)-8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridine

7-(2,2-difluoro-1,3-benzodioxol-5-yl)-8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridine;4-(9,9-dimethyl-6,8,10,11-tetrahydropyrrolo[3,2-a]phenanthridin-7-yl)phenol;5-(8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridin-7-yl)benzene-1,2,3-triol;4-(6,7,8,9-tetrahydro-1H-pyrrolo[2,3-c]phenanthridin-5-yl)phenol;7-(3,4,5-trimethoxyphenyl)-8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridine (PubChem CID 163766175) has the molecular formula C111H98F2N10O10 and a molecular weight of 1770.06 g/mol. Its IUPAC name is 7-(2,2-difluoro-1,3-benzodioxol-5-yl)-8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridine;4-(9,9-dimethyl-6,8,10,11-tetrahydropyrrolo[3,2-a]phenanthridin-7-yl)phenol;5-(8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridin-7-yl)benzene-1,2,3-triol;4-(6,7,8,9-tetrahydro-1H-pyrrolo[2,3-c]phenanthridin-5-yl)phenol;7-(3,4,5-trimethoxyphenyl)-8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridine.

Molecular Properties

Compound Name7-(2,2-difluoro-1,3-benzodioxol-5-yl)-8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridine;4-(9,9-dimethyl-6,8,10,11-tetrahydropyrrolo[3,2-a]phenanthridin-7-yl)phenol;5-(8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridin-7-yl)benzene-1,2,3-triol;4-(6,7,8,9-tetrahydro-1H-pyrrolo[2,3-c]phenanthridin-5-yl)phenol;7-(3,4,5-trimethoxyphenyl)-8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridine
PubChem CID163766175
Molecular FormulaC111H98F2N10O10
Molecular Weight1770.06 g/mol
Exact Mass1768.74
IUPAC Name7-(2,2-difluoro-1,3-benzodioxol-5-yl)-8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridine;4-(9,9-dimethyl-6,8,10,11-tetrahydropyrrolo[3,2-a]phenanthridin-7-yl)phenol;5-(8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridin-7-yl)benzene-1,2,3-triol;4-(6,7,8,9-tetrahydro-1H-pyrrolo[2,3-c]phenanthridin-5-yl)phenol;7-(3,4,5-trimethoxyphenyl)-8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridine
SMILESCC1(C)CCc2c(c(-c3ccc(O)cc3)[nH]c3ccc4nccc4c23)C1.COc1cc(-c2[nH]c3ccc4nccc4c3c3c2CCCC3)cc(OC)c1OC.FC1(F)Oc2ccc(-c3[nH]c4ccc5nccc5c4c4c3CCCC4)cc2O1.Oc1cc(-c2[nH]c3ccc4nccc4c3c3c2CCCC3)cc(O)c1O.Oc1ccc(-c2nc3c(ccc4[nH]ccc43)c3c2CCCC3)cc1
InChIInChI=1S/C24H24N2O3.C23H22N2O.C22H16F2N2O2.C21H18N2O3.C21H18N2O/c1-27-20-12-14(13-21(28-2)24(20)29-3)23-16-7-5-4-6-15(16)22-17-10-11-25-18(17)8-9-19(22)26-23;1-23(2)11-9-16-18(13-23)22(14-3-5-15(26)6-4-14)25-20-8-7-19-17(21(16)20)10-12-24-19;23-22(24)27-18-8-5-12(11-19(18)28-22)21-14-4-2-1-3-13(14)20-15-9-10-25-16(15)6-7-17(20)26-21;24-17-9-11(10-18(25)21(17)26)20-13-4-2-1-3-12(13)19-14-7-8-22-15(14)5-6-16(19)23-20;24-14-7-5-13(6-8-14)20-16-4-2-1-3-15(16)17-9-10-19-18(11-12-22-19)21(17)23-20/h8-13,26H,4-7H2,1-3H3;3-8,10,12,25-26H,9,11,13H2,1-2H3;5-11,26H,1-4H2;5-10,23-26H,1-4H2;5-12,22,24H,1-4H2
InChIKeyQMXNHAVPCRUAOG-UHFFFAOYSA-N
XLogP25.82
TPSA290.70 Ų
H-Bond Donors10
H-Bond Acceptors15
Rotatable Bonds8
Heavy Atoms133
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001770.06
LogP ≤ 525.82
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze 7-(2,2-difluoro-1,3-benzodioxol-5-yl)-8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridine;4-(9,9-dimethyl-6,8,10,11-tetrahydropyrrolo[3,2-a]phenanthridin-7-yl)phenol;5-(8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridin-7-yl)benzene-1,2,3-triol;4-(6,7,8,9-tetrahydro-1H-pyrrolo[2,3-c]phenanthridin-5-yl)phenol;7-(3,4,5-trimethoxyphenyl)-8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-(2,2-difluoro-1,3-benzodioxol-5-yl)-8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridine;4-(9,9-dimethyl-6,8,10,11-tetrahydropyrrolo[3,2-a]phenanthridin-7-yl)phenol;5-(8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridin-7-yl)benzene-1,2,3-triol;4-(6,7,8,9-tetrahydro-1H-pyrrolo[2,3-c]phenanthridin-5-yl)phenol;7-(3,4,5-trimethoxyphenyl)-8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridine?
The IUPAC name of 7-(2,2-difluoro-1,3-benzodioxol-5-yl)-8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridine;4-(9,9-dimethyl-6,8,10,11-tetrahydropyrrolo[3,2-a]phenanthridin-7-yl)phenol;5-(8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridin-7-yl)benzene-1,2,3-triol;4-(6,7,8,9-tetrahydro-1H-pyrrolo[2,3-c]phenanthridin-5-yl)phenol;7-(3,4,5-trimethoxyphenyl)-8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridine (CID 163766175) is 7-(2,2-difluoro-1,3-benzodioxol-5-yl)-8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridine;4-(9,9-dimethyl-6,8,10,11-tetrahydropyrrolo[3,2-a]phenanthridin-7-yl)phenol;5-(8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridin-7-yl)benzene-1,2,3-triol;4-(6,7,8,9-tetrahydro-1H-pyrrolo[2,3-c]phenanthridin-5-yl)phenol;7-(3,4,5-trimethoxyphenyl)-8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridine.
What is the SMILES notation for 7-(2,2-difluoro-1,3-benzodioxol-5-yl)-8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridine;4-(9,9-dimethyl-6,8,10,11-tetrahydropyrrolo[3,2-a]phenanthridin-7-yl)phenol;5-(8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridin-7-yl)benzene-1,2,3-triol;4-(6,7,8,9-tetrahydro-1H-pyrrolo[2,3-c]phenanthridin-5-yl)phenol;7-(3,4,5-trimethoxyphenyl)-8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridine?
The canonical SMILES for 7-(2,2-difluoro-1,3-benzodioxol-5-yl)-8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridine;4-(9,9-dimethyl-6,8,10,11-tetrahydropyrrolo[3,2-a]phenanthridin-7-yl)phenol;5-(8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridin-7-yl)benzene-1,2,3-triol;4-(6,7,8,9-tetrahydro-1H-pyrrolo[2,3-c]phenanthridin-5-yl)phenol;7-(3,4,5-trimethoxyphenyl)-8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridine is CC1(C)CCc2c(c(-c3ccc(O)cc3)[nH]c3ccc4nccc4c23)C1.COc1cc(-c2[nH]c3ccc4nccc4c3c3c2CCCC3)cc(OC)c1OC.FC1(F)Oc2ccc(-c3[nH]c4ccc5nccc5c4c4c3CCCC4)cc2O1.Oc1cc(-c2[nH]c3ccc4nccc4c3c3c2CCCC3)cc(O)c1O.Oc1ccc(-c2nc3c(ccc4[nH]ccc43)c3c2CCCC3)cc1.
What is the InChIKey of 7-(2,2-difluoro-1,3-benzodioxol-5-yl)-8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridine;4-(9,9-dimethyl-6,8,10,11-tetrahydropyrrolo[3,2-a]phenanthridin-7-yl)phenol;5-(8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridin-7-yl)benzene-1,2,3-triol;4-(6,7,8,9-tetrahydro-1H-pyrrolo[2,3-c]phenanthridin-5-yl)phenol;7-(3,4,5-trimethoxyphenyl)-8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridine?
The InChIKey is QMXNHAVPCRUAOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O3.C23H22N2O.C22H16F2N2O2.C21H18N2O3.C21H18N2O/c1-27-20-12-14(13-21(28-2)24(20)29-3)23-16-7-5-4-6-15(16)22-17-10-11-25-18(17)8-9-19(22)26-23;1-23(2)11-9-16-18(13-23)22(14-3-5-15(26)6-4-14)25-20-8-7-19-17(21(16)20)10-12-24-19;23-22(24)27-18-8-5-12(11-19(18)28-22)21-14-4-2-1-3-13(14)20-15-9-10-25-16(15)6-7-17(20)26-21;24-17-9-11(10-18(25)21(17)26)20-13-4-2-1-3-12(13)19-14-7-8-22-15(14)5-6-16(19)23-20;24-14-7-5-13(6-8-14)20-16-4-2-1-3-15(16)17-9-10-19-18(11-12-22-19)21(17)23-20/h8-13,26H,4-7H2,1-3H3;3-8,10,12,25-26H,9,11,13H2,1-2H3;5-11,26H,1-4H2;5-10,23-26H,1-4H2;5-12,22,24H,1-4H2.
What are the key properties of 7-(2,2-difluoro-1,3-benzodioxol-5-yl)-8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridine;4-(9,9-dimethyl-6,8,10,11-tetrahydropyrrolo[3,2-a]phenanthridin-7-yl)phenol;5-(8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridin-7-yl)benzene-1,2,3-triol;4-(6,7,8,9-tetrahydro-1H-pyrrolo[2,3-c]phenanthridin-5-yl)phenol;7-(3,4,5-trimethoxyphenyl)-8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridine?
7-(2,2-difluoro-1,3-benzodioxol-5-yl)-8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridine;4-(9,9-dimethyl-6,8,10,11-tetrahydropyrrolo[3,2-a]phenanthridin-7-yl)phenol;5-(8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridin-7-yl)benzene-1,2,3-triol;4-(6,7,8,9-tetrahydro-1H-pyrrolo[2,3-c]phenanthridin-5-yl)phenol;7-(3,4,5-trimethoxyphenyl)-8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridine has a molecular weight of 1770.06 g/mol, XLogP of 25.82, 8 rotatable bonds, 10 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,2-difluoro-1,3-benzodioxol-5-yl)-8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridine;4-(9,9-dimethyl-6,8,10,11-tetrahydropyrrolo[3,2-a]phenanthridin-7-yl)phenol;5-(8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridin-7-yl)benzene-1,2,3-triol;4-(6,7,8,9-tetrahydro-1H-pyrrolo[2,3-c]phenanthridin-5-yl)phenol;7-(3,4,5-trimethoxyphenyl)-8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridine is sourced from PubChem (CID 163766175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).