1-[5-[7-fluoro-4-(2-methoxyphenyl)-2-(4-phenanthridin-6-ylpiperazine-1-carbonyl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one

C43H39FN8O3 — CID 177170948

IUPAC1-[5-[7-fluoro-4-(2-methoxyphenyl)-2-(4-phenanthridin-6-ylpiperazine-1-carbonyl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one
SMILESCOc1ccccc1-c1cc(C2=CCCN(C(=O)CCn3ccnn3)C2)c(F)c2[nH]c(C(=O)N3CCN(c4nc5ccccc5c5ccccc45)CC3)cc12
InChIInChI=1S/C43H39FN8O3/c1-55-38-15-7-5-12-31(38)34-25-33(28-9-8-18-51(27-28)39(53)16-19-52-20-17-45-48-52)40(44)41-35(34)26-37(46-41)43(54)50-23-21-49(22-24-50)42-32-13-3-2-10-29(32)30-11-4-6-14-36(30)47-42/h2-7,9-15,17,20,25-26,46H,8,16,18-19,21-24,27H2,1H3
InChIKeyQEYYWKIJZRTITI-UHFFFAOYSA-N
MW734.84 g/mol
LogP6.94
Rot. Bonds8

About 1-[5-[7-fluoro-4-(2-methoxyphenyl)-2-(4-phenanthridin-6-ylpiperazine-1-carbonyl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one

1-[5-[7-fluoro-4-(2-methoxyphenyl)-2-(4-phenanthridin-6-ylpiperazine-1-carbonyl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one (PubChem CID 177170948) has the molecular formula C43H39FN8O3 and a molecular weight of 734.84 g/mol. Its IUPAC name is 1-[5-[7-fluoro-4-(2-methoxyphenyl)-2-(4-phenanthridin-6-ylpiperazine-1-carbonyl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one.

Molecular Properties

Compound Name1-[5-[7-fluoro-4-(2-methoxyphenyl)-2-(4-phenanthridin-6-ylpiperazine-1-carbonyl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one
PubChem CID177170948
Molecular FormulaC43H39FN8O3
Molecular Weight734.84 g/mol
Exact Mass734.31
IUPAC Name1-[5-[7-fluoro-4-(2-methoxyphenyl)-2-(4-phenanthridin-6-ylpiperazine-1-carbonyl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one
SMILESCOc1ccccc1-c1cc(C2=CCCN(C(=O)CCn3ccnn3)C2)c(F)c2[nH]c(C(=O)N3CCN(c4nc5ccccc5c5ccccc45)CC3)cc12
InChIInChI=1S/C43H39FN8O3/c1-55-38-15-7-5-12-31(38)34-25-33(28-9-8-18-51(27-28)39(53)16-19-52-20-17-45-48-52)40(44)41-35(34)26-37(46-41)43(54)50-23-21-49(22-24-50)42-32-13-3-2-10-29(32)30-11-4-6-14-36(30)47-42/h2-7,9-15,17,20,25-26,46H,8,16,18-19,21-24,27H2,1H3
InChIKeyQEYYWKIJZRTITI-UHFFFAOYSA-N
XLogP6.94
TPSA112.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.84
LogP ≤ 56.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[7-fluoro-4-(2-methoxyphenyl)-2-(4-phenanthridin-6-ylpiperazine-1-carbonyl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one?
The IUPAC name of 1-[5-[7-fluoro-4-(2-methoxyphenyl)-2-(4-phenanthridin-6-ylpiperazine-1-carbonyl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one (CID 177170948) is 1-[5-[7-fluoro-4-(2-methoxyphenyl)-2-(4-phenanthridin-6-ylpiperazine-1-carbonyl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one.
What is the SMILES notation for 1-[5-[7-fluoro-4-(2-methoxyphenyl)-2-(4-phenanthridin-6-ylpiperazine-1-carbonyl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one?
The canonical SMILES for 1-[5-[7-fluoro-4-(2-methoxyphenyl)-2-(4-phenanthridin-6-ylpiperazine-1-carbonyl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one is COc1ccccc1-c1cc(C2=CCCN(C(=O)CCn3ccnn3)C2)c(F)c2[nH]c(C(=O)N3CCN(c4nc5ccccc5c5ccccc45)CC3)cc12.
What is the InChIKey of 1-[5-[7-fluoro-4-(2-methoxyphenyl)-2-(4-phenanthridin-6-ylpiperazine-1-carbonyl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one?
The InChIKey is QEYYWKIJZRTITI-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H39FN8O3/c1-55-38-15-7-5-12-31(38)34-25-33(28-9-8-18-51(27-28)39(53)16-19-52-20-17-45-48-52)40(44)41-35(34)26-37(46-41)43(54)50-23-21-49(22-24-50)42-32-13-3-2-10-29(32)30-11-4-6-14-36(30)47-42/h2-7,9-15,17,20,25-26,46H,8,16,18-19,21-24,27H2,1H3.
What are the key properties of 1-[5-[7-fluoro-4-(2-methoxyphenyl)-2-(4-phenanthridin-6-ylpiperazine-1-carbonyl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one?
1-[5-[7-fluoro-4-(2-methoxyphenyl)-2-(4-phenanthridin-6-ylpiperazine-1-carbonyl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one has a molecular weight of 734.84 g/mol, XLogP of 6.94, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[7-fluoro-4-(2-methoxyphenyl)-2-(4-phenanthridin-6-ylpiperazine-1-carbonyl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one is sourced from PubChem (CID 177170948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).