3-(4-fluorophenyl)-12-[3-[4-[2-(4-fluorophenyl)prop-2-enyl]-2,8-dimethyl-3,5-dihydro-1H-pyrido[4,3-b]indol-4-yl]propyl]-5,7-dimethyl-1,7-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene

C47H50F2N4 — CID 123448869

IUPAC3-(4-fluorophenyl)-12-[3-[4-[2-(4-fluorophenyl)prop-2-enyl]-2,8-dimethyl-3,5-dihydro-1H-pyrido[4,3-b]indol-4-yl]propyl]-5,7-dimethyl-1,7-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene
SMILESC=C(CC1(CCCc2ccc3c(c2)c2c4n3CC(c3ccc(F)cc3)CC4(C)CN(C)C2)CN(C)Cc2c1[nH]c1ccc(C)cc21)c1ccc(F)cc1
InChIInChI=1S/C47H50F2N4/c1-30-8-18-42-38(21-30)40-26-52(5)29-47(44(40)50-42,23-31(2)33-10-14-36(48)15-11-33)20-6-7-32-9-19-43-39(22-32)41-27-51(4)28-46(3)24-35(25-53(43)45(41)46)34-12-16-37(49)17-13-34/h8-19,21-22,35,50H,2,6-7,20,23-29H2,1,3-5H3
InChIKeyAUQCQJFLYDBWPO-UHFFFAOYSA-N
MW708.94 g/mol
LogP10.41
Rot. Bonds8

About 3-(4-fluorophenyl)-12-[3-[4-[2-(4-fluorophenyl)prop-2-enyl]-2,8-dimethyl-3,5-dihydro-1H-pyrido[4,3-b]indol-4-yl]propyl]-5,7-dimethyl-1,7-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene

3-(4-fluorophenyl)-12-[3-[4-[2-(4-fluorophenyl)prop-2-enyl]-2,8-dimethyl-3,5-dihydro-1H-pyrido[4,3-b]indol-4-yl]propyl]-5,7-dimethyl-1,7-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene (PubChem CID 123448869) has the molecular formula C47H50F2N4 and a molecular weight of 708.94 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-12-[3-[4-[2-(4-fluorophenyl)prop-2-enyl]-2,8-dimethyl-3,5-dihydro-1H-pyrido[4,3-b]indol-4-yl]propyl]-5,7-dimethyl-1,7-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene.

Molecular Properties

Compound Name3-(4-fluorophenyl)-12-[3-[4-[2-(4-fluorophenyl)prop-2-enyl]-2,8-dimethyl-3,5-dihydro-1H-pyrido[4,3-b]indol-4-yl]propyl]-5,7-dimethyl-1,7-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene
PubChem CID123448869
Molecular FormulaC47H50F2N4
Molecular Weight708.94 g/mol
Exact Mass708.40
IUPAC Name3-(4-fluorophenyl)-12-[3-[4-[2-(4-fluorophenyl)prop-2-enyl]-2,8-dimethyl-3,5-dihydro-1H-pyrido[4,3-b]indol-4-yl]propyl]-5,7-dimethyl-1,7-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene
SMILESC=C(CC1(CCCc2ccc3c(c2)c2c4n3CC(c3ccc(F)cc3)CC4(C)CN(C)C2)CN(C)Cc2c1[nH]c1ccc(C)cc21)c1ccc(F)cc1
InChIInChI=1S/C47H50F2N4/c1-30-8-18-42-38(21-30)40-26-52(5)29-47(44(40)50-42,23-31(2)33-10-14-36(48)15-11-33)20-6-7-32-9-19-43-39(22-32)41-27-51(4)28-46(3)24-35(25-53(43)45(41)46)34-12-16-37(49)17-13-34/h8-19,21-22,35,50H,2,6-7,20,23-29H2,1,3-5H3
InChIKeyAUQCQJFLYDBWPO-UHFFFAOYSA-N
XLogP10.41
TPSA27.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.94
LogP ≤ 510.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-(4-fluorophenyl)-12-[3-[4-[2-(4-fluorophenyl)prop-2-enyl]-2,8-dimethyl-3,5-dihydro-1H-pyrido[4,3-b]indol-4-yl]propyl]-5,7-dimethyl-1,7-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene with MolForge

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Related Compounds

Ochrolifuanine A
CID 215338
US10660877, Example 77
CID 134329636
Ochrolifuanine E
CID 44559859
(2S,3R,12bS)-3-ethyl-2-[[(1R)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]methyl]-1,2,3,4,6,7,7a,12,12a,12b-decahydroindolo[2,3-a]quinolizine
CID 44559929
Dihydrousambarensine
CID 136099744
Usambarine
CID 442121
3,13,23-Triazahexacyclo[11.11.0.02,10.04,9.016,24.017,22]tetracosa-2(10),4,6,8,16(24),17,19,21-octaene
CID 385013
2-(3-{4-[Bis-(4-fluoro-phenyl)-methyl]-piperazin-1-yl}-propyl)-2,3,4,9-tetrahydro-1H-beta-carboline
CID 13852817
6-Fluoro-2-(2-quinolin-2-yl-ethyl)-2,3,4,9-tetrahydro-1H-beta-carboline
CID 15599293
N-[4-[3-(5-fluoro-1H-indol-2-yl)phenyl]cyclohexyl]-1-propan-2-ylpiperidin-4-amine
CID 129073433
US10660877, Example 3
CID 134329870
US10660877, Example 51
CID 134329450

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-12-[3-[4-[2-(4-fluorophenyl)prop-2-enyl]-2,8-dimethyl-3,5-dihydro-1H-pyrido[4,3-b]indol-4-yl]propyl]-5,7-dimethyl-1,7-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene?
The IUPAC name of 3-(4-fluorophenyl)-12-[3-[4-[2-(4-fluorophenyl)prop-2-enyl]-2,8-dimethyl-3,5-dihydro-1H-pyrido[4,3-b]indol-4-yl]propyl]-5,7-dimethyl-1,7-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene (CID 123448869) is 3-(4-fluorophenyl)-12-[3-[4-[2-(4-fluorophenyl)prop-2-enyl]-2,8-dimethyl-3,5-dihydro-1H-pyrido[4,3-b]indol-4-yl]propyl]-5,7-dimethyl-1,7-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene.
What is the SMILES notation for 3-(4-fluorophenyl)-12-[3-[4-[2-(4-fluorophenyl)prop-2-enyl]-2,8-dimethyl-3,5-dihydro-1H-pyrido[4,3-b]indol-4-yl]propyl]-5,7-dimethyl-1,7-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene?
The canonical SMILES for 3-(4-fluorophenyl)-12-[3-[4-[2-(4-fluorophenyl)prop-2-enyl]-2,8-dimethyl-3,5-dihydro-1H-pyrido[4,3-b]indol-4-yl]propyl]-5,7-dimethyl-1,7-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene is C=C(CC1(CCCc2ccc3c(c2)c2c4n3CC(c3ccc(F)cc3)CC4(C)CN(C)C2)CN(C)Cc2c1[nH]c1ccc(C)cc21)c1ccc(F)cc1.
What is the InChIKey of 3-(4-fluorophenyl)-12-[3-[4-[2-(4-fluorophenyl)prop-2-enyl]-2,8-dimethyl-3,5-dihydro-1H-pyrido[4,3-b]indol-4-yl]propyl]-5,7-dimethyl-1,7-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene?
The InChIKey is AUQCQJFLYDBWPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H50F2N4/c1-30-8-18-42-38(21-30)40-26-52(5)29-47(44(40)50-42,23-31(2)33-10-14-36(48)15-11-33)20-6-7-32-9-19-43-39(22-32)41-27-51(4)28-46(3)24-35(25-53(43)45(41)46)34-12-16-37(49)17-13-34/h8-19,21-22,35,50H,2,6-7,20,23-29H2,1,3-5H3.
What are the key properties of 3-(4-fluorophenyl)-12-[3-[4-[2-(4-fluorophenyl)prop-2-enyl]-2,8-dimethyl-3,5-dihydro-1H-pyrido[4,3-b]indol-4-yl]propyl]-5,7-dimethyl-1,7-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene?
3-(4-fluorophenyl)-12-[3-[4-[2-(4-fluorophenyl)prop-2-enyl]-2,8-dimethyl-3,5-dihydro-1H-pyrido[4,3-b]indol-4-yl]propyl]-5,7-dimethyl-1,7-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene has a molecular weight of 708.94 g/mol, XLogP of 10.41, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-12-[3-[4-[2-(4-fluorophenyl)prop-2-enyl]-2,8-dimethyl-3,5-dihydro-1H-pyrido[4,3-b]indol-4-yl]propyl]-5,7-dimethyl-1,7-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene is sourced from PubChem (CID 123448869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).