3-fluoro-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenol;7-(1H-indazol-5-yl)-8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridine;7-(5-methyl-1H-pyrazol-4-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine;bis(6-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)-1,3-benzothiazol-2-amine) — IUPAC name, SMILES, InChIKey & properties

Name: 3-fluoro-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenol;7-(1H-indazol-5-yl)-8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridine;7-(5-methyl-1H-pyrazol-4-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine;bis(6-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)-1,3-benzothiazol-2-amine) — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 3-fluoro-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenol;7-(1H-indazol-5-yl)-8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridine;7-(5-methyl-1H-pyrazol-4-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine;bis(6-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)-1,3-benzothiazol-2-amine)

3-fluoro-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenol;7-(1H-indazol-5-yl)-8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridine;7-(5-methyl-1H-pyrazol-4-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine;bis(6-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)-1,3-benzothiazol-2-amine) (PubChem CID 163926760) has the molecular formula C102H85FN22OS2 and a molecular weight of 1718.09 g/mol. Its IUPAC name is 3-fluoro-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenol;7-(1H-indazol-5-yl)-8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridine;7-(5-methyl-1H-pyrazol-4-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine;bis(6-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)-1,3-benzothiazol-2-amine).

Molecular Properties

Compound Name	3-fluoro-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenol;7-(1H-indazol-5-yl)-8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridine;7-(5-methyl-1H-pyrazol-4-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine;bis(6-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)-1,3-benzothiazol-2-amine)
PubChem CID	163926760
Molecular Formula	C102H85FN22OS2
Molecular Weight	1718.09 g/mol
Exact Mass	1716.67
IUPAC Name	3-fluoro-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenol;7-(1H-indazol-5-yl)-8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridine;7-(5-methyl-1H-pyrazol-4-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine;bis(6-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)-1,3-benzothiazol-2-amine)
SMILES	Cc1[nH]ncc1-c1nc2ccc3[nH]ncc3c2c2c1CCCC2.Nc1nc2ccc(-c3nc4ccc5[nH]ncc5c4c4c3CCCC4)cc2s1.Nc1nc2ccc(-c3nc4ccc5[nH]ncc5c4c4c3CCCC4)cc2s1.Oc1ccc(-c2nc3ccc4[nH]ncc4c3c3c2CCCC3)c(F)c1.c1cc2c(ccc3[nH]c(-c4ccc5[nH]ncc5c4)c4c(c32)CCCC4)n1
InChI	InChI=1S/C22H18N4.2C21H17N5S.C20H16FN3O.C18H17N5/c1-2-4-16-15(3-1)21-17-9-10-23-19(17)7-8-20(21)25-22(16)13-5-6-18-14(11-13)12-24-26-18;222-21-25-16-6-5-11(9-18(16)27-21)20-13-4-2-1-3-12(13)19-14-10-23-26-15(14)7-8-17(19)24-20;21-16-9-11(25)5-6-14(16)20-13-4-2-1-3-12(13)19-15-10-22-24-17(15)7-8-18(19)23-20;1-10-13(8-19-22-10)18-12-5-3-2-4-11(12)17-14-9-20-23-15(14)6-7-16(17)21-18/h5-12,25H,1-4H2,(H,24,26);25-10H,1-4H2,(H2,22,25)(H,23,26);5-10,25H,1-4H2,(H,22,24);6-9H,2-5H2,1H3,(H,19,22)(H,20,23)
InChIKey	BXDCBKPCFOOUAL-UHFFFAOYSA-N
XLogP	23.03
TPSA	350.37 Å²
H-Bond Donors	10
H-Bond Acceptors	18
Rotatable Bonds	5
Heavy Atoms	128
Complexity	—

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1718.09
LogP ≤ 5	23.03
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	18

Analyze 3-fluoro-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenol;7-(1H-indazol-5-yl)-8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridine;7-(5-methyl-1H-pyrazol-4-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine;bis(6-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)-1,3-benzothiazol-2-amine) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenol;7-(1H-indazol-5-yl)-8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridine;7-(5-methyl-1H-pyrazol-4-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine;bis(6-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)-1,3-benzothiazol-2-amine)?

The IUPAC name of 3-fluoro-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenol;7-(1H-indazol-5-yl)-8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridine;7-(5-methyl-1H-pyrazol-4-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine;bis(6-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)-1,3-benzothiazol-2-amine) (CID 163926760) is 3-fluoro-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenol;7-(1H-indazol-5-yl)-8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridine;7-(5-methyl-1H-pyrazol-4-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine;bis(6-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)-1,3-benzothiazol-2-amine).

What is the SMILES notation for 3-fluoro-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenol;7-(1H-indazol-5-yl)-8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridine;7-(5-methyl-1H-pyrazol-4-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine;bis(6-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)-1,3-benzothiazol-2-amine)?

The canonical SMILES for 3-fluoro-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenol;7-(1H-indazol-5-yl)-8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridine;7-(5-methyl-1H-pyrazol-4-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine;bis(6-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)-1,3-benzothiazol-2-amine) is Cc1[nH]ncc1-c1nc2ccc3[nH]ncc3c2c2c1CCCC2.Nc1nc2ccc(-c3nc4ccc5[nH]ncc5c4c4c3CCCC4)cc2s1.Nc1nc2ccc(-c3nc4ccc5[nH]ncc5c4c4c3CCCC4)cc2s1.Oc1ccc(-c2nc3ccc4[nH]ncc4c3c3c2CCCC3)c(F)c1.c1cc2c(ccc3[nH]c(-c4ccc5[nH]ncc5c4)c4c(c32)CCCC4)n1.

What is the InChIKey of 3-fluoro-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenol;7-(1H-indazol-5-yl)-8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridine;7-(5-methyl-1H-pyrazol-4-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine;bis(6-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)-1,3-benzothiazol-2-amine)?

The InChIKey is BXDCBKPCFOOUAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4.2C21H17N5S.C20H16FN3O.C18H17N5/c1-2-4-16-15(3-1)21-17-9-10-23-19(17)7-8-20(21)25-22(16)13-5-6-18-14(11-13)12-24-26-18;2*22-21-25-16-6-5-11(9-18(16)27-21)20-13-4-2-1-3-12(13)19-14-10-23-26-15(14)7-8-17(19)24-20;21-16-9-11(25)5-6-14(16)20-13-4-2-1-3-12(13)19-15-10-22-24-17(15)7-8-18(19)23-20;1-10-13(8-19-22-10)18-12-5-3-2-4-11(12)17-14-9-20-23-15(14)6-7-16(17)21-18/h5-12,25H,1-4H2,(H,24,26);2*5-10H,1-4H2,(H2,22,25)(H,23,26);5-10,25H,1-4H2,(H,22,24);6-9H,2-5H2,1H3,(H,19,22)(H,20,23).

What are the key properties of 3-fluoro-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenol;7-(1H-indazol-5-yl)-8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridine;7-(5-methyl-1H-pyrazol-4-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine;bis(6-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)-1,3-benzothiazol-2-amine)?

Where does this data come from?

All data for 3-fluoro-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenol;7-(1H-indazol-5-yl)-8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridine;7-(5-methyl-1H-pyrazol-4-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine;bis(6-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)-1,3-benzothiazol-2-amine) is sourced from PubChem (CID 163926760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).