7-[[2-fluoro-5-[9-(3-methyl-2H-indazol-5-yl)-2-oxobenzo[h][1,6]naphthyridin-1-yl]phenyl]methyl]-1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one

C61H48FN9O2 — CID 90995543

IUPAC7-[[2-fluoro-5-[9-(3-methyl-2H-indazol-5-yl)-2-oxobenzo[h][1,6]naphthyridin-1-yl]phenyl]methyl]-1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one
SMILESCc1cc(-n2c(=O)ccc3cnc4c(Cc5cc(-n6c(=O)ccc7cnc8ccc(-c9ccc%10n[nH]c(C)c%10c9)cc8c76)ccc5F)cc(-c5cnc6ccccc6c5)cc4c32)ccc1CN1CCN(C)CC1
InChIInChI=1S/C61H48FN9O2/c1-36-24-48(13-8-43(36)35-69-22-20-68(3)21-23-69)70-57(72)19-12-42-33-65-59-46(26-44(31-52(59)61(42)70)47-25-40-6-4-5-7-54(40)63-34-47)27-45-28-49(14-15-53(45)62)71-58(73)18-11-41-32-64-55-16-9-39(30-51(55)60(41)71)38-10-17-56-50(29-38)37(2)66-67-56/h4-19,24-26,28-34H,20-23,27,35H2,1-3H3,(H,66,67)
InChIKeyMVIFDKVWSPAKNC-UHFFFAOYSA-N
MW958.11 g/mol
LogP11.24
Rot. Bonds8

About 7-[[2-fluoro-5-[9-(3-methyl-2H-indazol-5-yl)-2-oxobenzo[h][1,6]naphthyridin-1-yl]phenyl]methyl]-1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one

7-[[2-fluoro-5-[9-(3-methyl-2H-indazol-5-yl)-2-oxobenzo[h][1,6]naphthyridin-1-yl]phenyl]methyl]-1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one (PubChem CID 90995543) has the molecular formula C61H48FN9O2 and a molecular weight of 958.11 g/mol. Its IUPAC name is 7-[[2-fluoro-5-[9-(3-methyl-2H-indazol-5-yl)-2-oxobenzo[h][1,6]naphthyridin-1-yl]phenyl]methyl]-1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one.

Molecular Properties

Compound Name7-[[2-fluoro-5-[9-(3-methyl-2H-indazol-5-yl)-2-oxobenzo[h][1,6]naphthyridin-1-yl]phenyl]methyl]-1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one
PubChem CID90995543
Molecular FormulaC61H48FN9O2
Molecular Weight958.11 g/mol
Exact Mass957.39
IUPAC Name7-[[2-fluoro-5-[9-(3-methyl-2H-indazol-5-yl)-2-oxobenzo[h][1,6]naphthyridin-1-yl]phenyl]methyl]-1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one
SMILESCc1cc(-n2c(=O)ccc3cnc4c(Cc5cc(-n6c(=O)ccc7cnc8ccc(-c9ccc%10n[nH]c(C)c%10c9)cc8c76)ccc5F)cc(-c5cnc6ccccc6c5)cc4c32)ccc1CN1CCN(C)CC1
InChIInChI=1S/C61H48FN9O2/c1-36-24-48(13-8-43(36)35-69-22-20-68(3)21-23-69)70-57(72)19-12-42-33-65-59-46(26-44(31-52(59)61(42)70)47-25-40-6-4-5-7-54(40)63-34-47)27-45-28-49(14-15-53(45)62)71-58(73)18-11-41-32-64-55-16-9-39(30-51(55)60(41)71)38-10-17-56-50(29-38)37(2)66-67-56/h4-19,24-26,28-34H,20-23,27,35H2,1-3H3,(H,66,67)
InChIKeyMVIFDKVWSPAKNC-UHFFFAOYSA-N
XLogP11.24
TPSA117.83 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500958.11
LogP ≤ 511.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 7-[[2-fluoro-5-[9-(3-methyl-2H-indazol-5-yl)-2-oxobenzo[h][1,6]naphthyridin-1-yl]phenyl]methyl]-1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one with MolForge

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Related Compounds

N-[1-isoquinolin-3-yl-2-(7-methyl-1H-indazol-5-yl)ethyl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide
CID 11467108
N-[2-(7-methyl-1H-indazol-5-yl)-1-quinolin-2-ylethyl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide
CID 11226747
1-[4-[4-[4-[2-(1H-indazol-5-yl)-6-phenylpyridine-4-carbonyl]piperazin-1-yl]piperidine-1-carbonyl]piperidin-1-yl]ethanone
CID 49798426
1-(4-fluoro-3-(trifluoromethyl)phenyl)-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-2(1H)-one
CID 51350683
1-(4-fluoro-3-(trifluoromethyl)phenyl)-9-(1H-indazol-5-yl)benzo[h][1,6]naphthyridin-2(1H)-one
CID 51350807
1-(4-fluoro-3-methylphenyl)-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-2(1H)-one
CID 51350810
N-(1-methylpiperidin-4-yl)-4-[4-[2-oxo-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-1-yl]-2-(trifluoromethyl)phenyl]benzamide
CID 56666496
4-[2-methyl-4-[2-oxo-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-1-yl]phenyl]-N-(1-methylpiperidin-4-yl)benzamide
CID 56676727
N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-N'-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]propanediamide
CID 162677100
N-(1-ethylpiperidin-4-yl)-6-fluoro-5-isoquinolin-4-yl-1H-indazole-3-carboxamide
CID 118381167
N-[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-indol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-2,2-dimethylpropanamide
CID 137113826
US11242343, Example 36
CID 134327621

Frequently Asked Questions

What is the IUPAC name of 7-[[2-fluoro-5-[9-(3-methyl-2H-indazol-5-yl)-2-oxobenzo[h][1,6]naphthyridin-1-yl]phenyl]methyl]-1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one?
The IUPAC name of 7-[[2-fluoro-5-[9-(3-methyl-2H-indazol-5-yl)-2-oxobenzo[h][1,6]naphthyridin-1-yl]phenyl]methyl]-1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one (CID 90995543) is 7-[[2-fluoro-5-[9-(3-methyl-2H-indazol-5-yl)-2-oxobenzo[h][1,6]naphthyridin-1-yl]phenyl]methyl]-1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one.
What is the SMILES notation for 7-[[2-fluoro-5-[9-(3-methyl-2H-indazol-5-yl)-2-oxobenzo[h][1,6]naphthyridin-1-yl]phenyl]methyl]-1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one?
The canonical SMILES for 7-[[2-fluoro-5-[9-(3-methyl-2H-indazol-5-yl)-2-oxobenzo[h][1,6]naphthyridin-1-yl]phenyl]methyl]-1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one is Cc1cc(-n2c(=O)ccc3cnc4c(Cc5cc(-n6c(=O)ccc7cnc8ccc(-c9ccc%10n[nH]c(C)c%10c9)cc8c76)ccc5F)cc(-c5cnc6ccccc6c5)cc4c32)ccc1CN1CCN(C)CC1.
What is the InChIKey of 7-[[2-fluoro-5-[9-(3-methyl-2H-indazol-5-yl)-2-oxobenzo[h][1,6]naphthyridin-1-yl]phenyl]methyl]-1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one?
The InChIKey is MVIFDKVWSPAKNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H48FN9O2/c1-36-24-48(13-8-43(36)35-69-22-20-68(3)21-23-69)70-57(72)19-12-42-33-65-59-46(26-44(31-52(59)61(42)70)47-25-40-6-4-5-7-54(40)63-34-47)27-45-28-49(14-15-53(45)62)71-58(73)18-11-41-32-64-55-16-9-39(30-51(55)60(41)71)38-10-17-56-50(29-38)37(2)66-67-56/h4-19,24-26,28-34H,20-23,27,35H2,1-3H3,(H,66,67).
What are the key properties of 7-[[2-fluoro-5-[9-(3-methyl-2H-indazol-5-yl)-2-oxobenzo[h][1,6]naphthyridin-1-yl]phenyl]methyl]-1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one?
7-[[2-fluoro-5-[9-(3-methyl-2H-indazol-5-yl)-2-oxobenzo[h][1,6]naphthyridin-1-yl]phenyl]methyl]-1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one has a molecular weight of 958.11 g/mol, XLogP of 11.24, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[2-fluoro-5-[9-(3-methyl-2H-indazol-5-yl)-2-oxobenzo[h][1,6]naphthyridin-1-yl]phenyl]methyl]-1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one is sourced from PubChem (CID 90995543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).