2,3-difluoro-4-(8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridin-7-yl)phenol;11-(5-methyl-1H-pyrazol-4-yl)-4,5,10-triazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),3,7,10,12(16)-hexaene;9-(5-methyl-1H-pyrazol-4-yl)-10,15,16-triazatetracyclo[9.7.0.02,8.014,18]octadeca-1(11),2(8),9,12,14(18),16-hexaene;11-(5-methyl-1H-pyrazol-4-yl)-4,5,10-triazatetracyclo[7.6.0.02,6.012,15]pentadeca-1(9),2(6),3,7,10,12(15)-hexaene;4-(8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridin-7-yl)benzamide

C95H82F2N20O2 — CID 161163441

IUPAC2,3-difluoro-4-(8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridin-7-yl)phenol;11-(5-methyl-1H-pyrazol-4-yl)-4,5,10-triazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),3,7,10,12(16)-hexaene;9-(5-methyl-1H-pyrazol-4-yl)-10,15,16-triazatetracyclo[9.7.0.02,8.014,18]octadeca-1(11),2(8),9,12,14(18),16-hexaene;11-(5-methyl-1H-pyrazol-4-yl)-4,5,10-triazatetracyclo[7.6.0.02,6.012,15]pentadeca-1(9),2(6),3,7,10,12(15)-hexaene;4-(8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridin-7-yl)benzamide
SMILESCc1[nH]ncc1-c1nc2ccc3[nH]ncc3c2c2c1CC2.Cc1[nH]ncc1-c1nc2ccc3[nH]ncc3c2c2c1CCC2.Cc1[nH]ncc1-c1nc2ccc3[nH]ncc3c2c2c1CCCCC2.NC(=O)c1ccc(-c2[nH]c3ccc4nccc4c3c3c2CCCC3)cc1.Oc1ccc(-c2[nH]c3ccc4nccc4c3c3c2CCCC3)c(F)c1F
InChIInChI=1S/C22H19N3O.C21H16F2N2O.C19H19N5.C17H15N5.C16H13N5/c23-22(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;1-11-14(9-20-23-11)19-13-6-4-2-3-5-12(13)18-15-10-21-24-16(15)7-8-17(18)22-19;1-9-12(7-18-21-9)17-11-4-2-3-10(11)16-13-8-19-22-14(13)5-6-15(16)20-17;1-8-11(6-17-20-8)16-10-3-2-9(10)15-12-7-18-21-13(12)4-5-14(15)19-16/h5-12,25H,1-4H2,(H2,23,26);5-10,25-26H,1-4H2;7-10H,2-6H2,1H3,(H,20,23)(H,21,24);5-8H,2-4H2,1H3,(H,18,21)(H,19,22);4-7H,2-3H2,1H3,(H,17,20)(H,18,21)
InChIKeyDHNPNTVRCZLOFE-UHFFFAOYSA-N
MW1573.83 g/mol
LogP19.89
Rot. Bonds6

About 2,3-difluoro-4-(8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridin-7-yl)phenol;11-(5-methyl-1H-pyrazol-4-yl)-4,5,10-triazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),3,7,10,12(16)-hexaene;9-(5-methyl-1H-pyrazol-4-yl)-10,15,16-triazatetracyclo[9.7.0.02,8.014,18]octadeca-1(11),2(8),9,12,14(18),16-hexaene;11-(5-methyl-1H-pyrazol-4-yl)-4,5,10-triazatetracyclo[7.6.0.02,6.012,15]pentadeca-1(9),2(6),3,7,10,12(15)-hexaene;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;11-(5-methyl-1H-pyrazol-4-yl)-4,5,10-triazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),3,7,10,12(16)-hexaene;9-(5-methyl-1H-pyrazol-4-yl)-10,15,16-triazatetracyclo[9.7.0.02,8.014,18]octadeca-1(11),2(8),9,12,14(18),16-hexaene;11-(5-methyl-1H-pyrazol-4-yl)-4,5,10-triazatetracyclo[7.6.0.02,6.012,15]pentadeca-1(9),2(6),3,7,10,12(15)-hexaene;4-(8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridin-7-yl)benzamide (PubChem CID 161163441) has the molecular formula C95H82F2N20O2 and a molecular weight of 1573.83 g/mol. Its IUPAC name is 2,3-difluoro-4-(8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridin-7-yl)phenol;11-(5-methyl-1H-pyrazol-4-yl)-4,5,10-triazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),3,7,10,12(16)-hexaene;9-(5-methyl-1H-pyrazol-4-yl)-10,15,16-triazatetracyclo[9.7.0.02,8.014,18]octadeca-1(11),2(8),9,12,14(18),16-hexaene;11-(5-methyl-1H-pyrazol-4-yl)-4,5,10-triazatetracyclo[7.6.0.02,6.012,15]pentadeca-1(9),2(6),3,7,10,12(15)-hexaene;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;11-(5-methyl-1H-pyrazol-4-yl)-4,5,10-triazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),3,7,10,12(16)-hexaene;9-(5-methyl-1H-pyrazol-4-yl)-10,15,16-triazatetracyclo[9.7.0.02,8.014,18]octadeca-1(11),2(8),9,12,14(18),16-hexaene;11-(5-methyl-1H-pyrazol-4-yl)-4,5,10-triazatetracyclo[7.6.0.02,6.012,15]pentadeca-1(9),2(6),3,7,10,12(15)-hexaene;4-(8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridin-7-yl)benzamide
PubChem CID161163441
Molecular FormulaC95H82F2N20O2
Molecular Weight1573.83 g/mol
Exact Mass1572.69
IUPAC Name2,3-difluoro-4-(8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridin-7-yl)phenol;11-(5-methyl-1H-pyrazol-4-yl)-4,5,10-triazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),3,7,10,12(16)-hexaene;9-(5-methyl-1H-pyrazol-4-yl)-10,15,16-triazatetracyclo[9.7.0.02,8.014,18]octadeca-1(11),2(8),9,12,14(18),16-hexaene;11-(5-methyl-1H-pyrazol-4-yl)-4,5,10-triazatetracyclo[7.6.0.02,6.012,15]pentadeca-1(9),2(6),3,7,10,12(15)-hexaene;4-(8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridin-7-yl)benzamide
SMILESCc1[nH]ncc1-c1nc2ccc3[nH]ncc3c2c2c1CC2.Cc1[nH]ncc1-c1nc2ccc3[nH]ncc3c2c2c1CCC2.Cc1[nH]ncc1-c1nc2ccc3[nH]ncc3c2c2c1CCCCC2.NC(=O)c1ccc(-c2[nH]c3ccc4nccc4c3c3c2CCCC3)cc1.Oc1ccc(-c2[nH]c3ccc4nccc4c3c3c2CCCC3)c(F)c1F
InChIInChI=1S/C22H19N3O.C21H16F2N2O.C19H19N5.C17H15N5.C16H13N5/c23-22(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;1-11-14(9-20-23-11)19-13-6-4-2-3-5-12(13)18-15-10-21-24-16(15)7-8-17(18)22-19;1-9-12(7-18-21-9)17-11-4-2-3-10(11)16-13-8-19-22-14(13)5-6-15(16)20-17;1-8-11(6-17-20-8)16-10-3-2-9(10)15-12-7-18-21-13(12)4-5-14(15)19-16/h5-12,25H,1-4H2,(H2,23,26);5-10,25-26H,1-4H2;7-10H,2-6H2,1H3,(H,20,23)(H,21,24);5-8H,2-4H2,1H3,(H,18,21)(H,19,22);4-7H,2-3H2,1H3,(H,17,20)(H,18,21)
InChIKeyDHNPNTVRCZLOFE-UHFFFAOYSA-N
XLogP19.89
TPSA331.43 Ų
H-Bond Donors10
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms119
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001573.83
LogP ≤ 519.89
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1013

Analyze 2,3-difluoro-4-(8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridin-7-yl)phenol;11-(5-methyl-1H-pyrazol-4-yl)-4,5,10-triazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),3,7,10,12(16)-hexaene;9-(5-methyl-1H-pyrazol-4-yl)-10,15,16-triazatetracyclo[9.7.0.02,8.014,18]octadeca-1(11),2(8),9,12,14(18),16-hexaene;11-(5-methyl-1H-pyrazol-4-yl)-4,5,10-triazatetracyclo[7.6.0.02,6.012,15]pentadeca-1(9),2(6),3,7,10,12(15)-hexaene;4-(8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridin-7-yl)benzamide with MolForge

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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;11-(5-methyl-1H-pyrazol-4-yl)-4,5,10-triazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),3,7,10,12(16)-hexaene;9-(5-methyl-1H-pyrazol-4-yl)-10,15,16-triazatetracyclo[9.7.0.02,8.014,18]octadeca-1(11),2(8),9,12,14(18),16-hexaene;11-(5-methyl-1H-pyrazol-4-yl)-4,5,10-triazatetracyclo[7.6.0.02,6.012,15]pentadeca-1(9),2(6),3,7,10,12(15)-hexaene;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;11-(5-methyl-1H-pyrazol-4-yl)-4,5,10-triazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),3,7,10,12(16)-hexaene;9-(5-methyl-1H-pyrazol-4-yl)-10,15,16-triazatetracyclo[9.7.0.02,8.014,18]octadeca-1(11),2(8),9,12,14(18),16-hexaene;11-(5-methyl-1H-pyrazol-4-yl)-4,5,10-triazatetracyclo[7.6.0.02,6.012,15]pentadeca-1(9),2(6),3,7,10,12(15)-hexaene;4-(8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridin-7-yl)benzamide (CID 161163441) is 2,3-difluoro-4-(8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridin-7-yl)phenol;11-(5-methyl-1H-pyrazol-4-yl)-4,5,10-triazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),3,7,10,12(16)-hexaene;9-(5-methyl-1H-pyrazol-4-yl)-10,15,16-triazatetracyclo[9.7.0.02,8.014,18]octadeca-1(11),2(8),9,12,14(18),16-hexaene;11-(5-methyl-1H-pyrazol-4-yl)-4,5,10-triazatetracyclo[7.6.0.02,6.012,15]pentadeca-1(9),2(6),3,7,10,12(15)-hexaene;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;11-(5-methyl-1H-pyrazol-4-yl)-4,5,10-triazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),3,7,10,12(16)-hexaene;9-(5-methyl-1H-pyrazol-4-yl)-10,15,16-triazatetracyclo[9.7.0.02,8.014,18]octadeca-1(11),2(8),9,12,14(18),16-hexaene;11-(5-methyl-1H-pyrazol-4-yl)-4,5,10-triazatetracyclo[7.6.0.02,6.012,15]pentadeca-1(9),2(6),3,7,10,12(15)-hexaene;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;11-(5-methyl-1H-pyrazol-4-yl)-4,5,10-triazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),3,7,10,12(16)-hexaene;9-(5-methyl-1H-pyrazol-4-yl)-10,15,16-triazatetracyclo[9.7.0.02,8.014,18]octadeca-1(11),2(8),9,12,14(18),16-hexaene;11-(5-methyl-1H-pyrazol-4-yl)-4,5,10-triazatetracyclo[7.6.0.02,6.012,15]pentadeca-1(9),2(6),3,7,10,12(15)-hexaene;4-(8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridin-7-yl)benzamide is Cc1[nH]ncc1-c1nc2ccc3[nH]ncc3c2c2c1CC2.Cc1[nH]ncc1-c1nc2ccc3[nH]ncc3c2c2c1CCC2.Cc1[nH]ncc1-c1nc2ccc3[nH]ncc3c2c2c1CCCCC2.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;11-(5-methyl-1H-pyrazol-4-yl)-4,5,10-triazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),3,7,10,12(16)-hexaene;9-(5-methyl-1H-pyrazol-4-yl)-10,15,16-triazatetracyclo[9.7.0.02,8.014,18]octadeca-1(11),2(8),9,12,14(18),16-hexaene;11-(5-methyl-1H-pyrazol-4-yl)-4,5,10-triazatetracyclo[7.6.0.02,6.012,15]pentadeca-1(9),2(6),3,7,10,12(15)-hexaene;4-(8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridin-7-yl)benzamide?
The InChIKey is DHNPNTVRCZLOFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O.C21H16F2N2O.C19H19N5.C17H15N5.C16H13N5/c23-22(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;1-11-14(9-20-23-11)19-13-6-4-2-3-5-12(13)18-15-10-21-24-16(15)7-8-17(18)22-19;1-9-12(7-18-21-9)17-11-4-2-3-10(11)16-13-8-19-22-14(13)5-6-15(16)20-17;1-8-11(6-17-20-8)16-10-3-2-9(10)15-12-7-18-21-13(12)4-5-14(15)19-16/h5-12,25H,1-4H2,(H2,23,26);5-10,25-26H,1-4H2;7-10H,2-6H2,1H3,(H,20,23)(H,21,24);5-8H,2-4H2,1H3,(H,18,21)(H,19,22);4-7H,2-3H2,1H3,(H,17,20)(H,18,21).
What are the key properties of 2,3-difluoro-4-(8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridin-7-yl)phenol;11-(5-methyl-1H-pyrazol-4-yl)-4,5,10-triazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),3,7,10,12(16)-hexaene;9-(5-methyl-1H-pyrazol-4-yl)-10,15,16-triazatetracyclo[9.7.0.02,8.014,18]octadeca-1(11),2(8),9,12,14(18),16-hexaene;11-(5-methyl-1H-pyrazol-4-yl)-4,5,10-triazatetracyclo[7.6.0.02,6.012,15]pentadeca-1(9),2(6),3,7,10,12(15)-hexaene;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;11-(5-methyl-1H-pyrazol-4-yl)-4,5,10-triazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),3,7,10,12(16)-hexaene;9-(5-methyl-1H-pyrazol-4-yl)-10,15,16-triazatetracyclo[9.7.0.02,8.014,18]octadeca-1(11),2(8),9,12,14(18),16-hexaene;11-(5-methyl-1H-pyrazol-4-yl)-4,5,10-triazatetracyclo[7.6.0.02,6.012,15]pentadeca-1(9),2(6),3,7,10,12(15)-hexaene;4-(8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridin-7-yl)benzamide has a molecular weight of 1573.83 g/mol, XLogP of 19.89, 6 rotatable bonds, 10 hydrogen bond donors, and 13 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;11-(5-methyl-1H-pyrazol-4-yl)-4,5,10-triazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),3,7,10,12(16)-hexaene;9-(5-methyl-1H-pyrazol-4-yl)-10,15,16-triazatetracyclo[9.7.0.02,8.014,18]octadeca-1(11),2(8),9,12,14(18),16-hexaene;11-(5-methyl-1H-pyrazol-4-yl)-4,5,10-triazatetracyclo[7.6.0.02,6.012,15]pentadeca-1(9),2(6),3,7,10,12(15)-hexaene;4-(8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridin-7-yl)benzamide is sourced from PubChem (CID 161163441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).