1-(3-chloro-4-fluorophenyl)-9-[4-[[1-(3,4-dimethylcyclohepta-1,3,5,6-tetraen-1-yl)-2-oxo-7H-pyrrolo[2,3-h][1,6]naphthyridin-4-yl]methyl]imidazol-1-yl]benzo[h][1,6]naphthyridin-2-one

C41H27ClFN7O2 — CID 123951427

IUPAC1-(3-chloro-4-fluorophenyl)-9-[4-[[1-(3,4-dimethylcyclohepta-1,3,5,6-tetraen-1-yl)-2-oxo-7H-pyrrolo[2,3-h][1,6]naphthyridin-4-yl]methyl]imidazol-1-yl]benzo[h][1,6]naphthyridin-2-one
SMILESCC1=C(C)C=C(n2c(=O)cc(Cc3cn(-c4ccc5ncc6ccc(=O)n(-c7ccc(F)c(Cl)c7)c6c5c4)cn3)c3cnc4[nH]ccc4c32)C=C=C1
InChIInChI=1S/C41H27ClFN7O2/c1-23-4-3-5-29(14-24(23)2)50-38(52)16-26(33-20-46-41-31(40(33)50)12-13-44-41)15-27-21-48(22-47-27)28-8-10-36-32(17-28)39-25(19-45-36)6-11-37(51)49(39)30-7-9-35(43)34(42)18-30/h4-14,16-22H,15H2,1-2H3,(H,44,46)
InChIKeyXKOKYKJJCGXWOX-UHFFFAOYSA-N
MW704.17 g/mol
LogP8.20
Rot. Bonds5

About 1-(3-chloro-4-fluorophenyl)-9-[4-[[1-(3,4-dimethylcyclohepta-1,3,5,6-tetraen-1-yl)-2-oxo-7H-pyrrolo[2,3-h][1,6]naphthyridin-4-yl]methyl]imidazol-1-yl]benzo[h][1,6]naphthyridin-2-one

1-(3-chloro-4-fluorophenyl)-9-[4-[[1-(3,4-dimethylcyclohepta-1,3,5,6-tetraen-1-yl)-2-oxo-7H-pyrrolo[2,3-h][1,6]naphthyridin-4-yl]methyl]imidazol-1-yl]benzo[h][1,6]naphthyridin-2-one (PubChem CID 123951427) has the molecular formula C41H27ClFN7O2 and a molecular weight of 704.17 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-9-[4-[[1-(3,4-dimethylcyclohepta-1,3,5,6-tetraen-1-yl)-2-oxo-7H-pyrrolo[2,3-h][1,6]naphthyridin-4-yl]methyl]imidazol-1-yl]benzo[h][1,6]naphthyridin-2-one.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-9-[4-[[1-(3,4-dimethylcyclohepta-1,3,5,6-tetraen-1-yl)-2-oxo-7H-pyrrolo[2,3-h][1,6]naphthyridin-4-yl]methyl]imidazol-1-yl]benzo[h][1,6]naphthyridin-2-one
PubChem CID123951427
Molecular FormulaC41H27ClFN7O2
Molecular Weight704.17 g/mol
Exact Mass703.19
IUPAC Name1-(3-chloro-4-fluorophenyl)-9-[4-[[1-(3,4-dimethylcyclohepta-1,3,5,6-tetraen-1-yl)-2-oxo-7H-pyrrolo[2,3-h][1,6]naphthyridin-4-yl]methyl]imidazol-1-yl]benzo[h][1,6]naphthyridin-2-one
SMILESCC1=C(C)C=C(n2c(=O)cc(Cc3cn(-c4ccc5ncc6ccc(=O)n(-c7ccc(F)c(Cl)c7)c6c5c4)cn3)c3cnc4[nH]ccc4c32)C=C=C1
InChIInChI=1S/C41H27ClFN7O2/c1-23-4-3-5-29(14-24(23)2)50-38(52)16-26(33-20-46-41-31(40(33)50)12-13-44-41)15-27-21-48(22-47-27)28-8-10-36-32(17-28)39-25(19-45-36)6-11-37(51)49(39)30-7-9-35(43)34(42)18-30/h4-14,16-22H,15H2,1-2H3,(H,44,46)
InChIKeyXKOKYKJJCGXWOX-UHFFFAOYSA-N
XLogP8.20
TPSA103.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.17
LogP ≤ 58.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-(3-chloro-4-fluorophenyl)-9-[4-[[1-(3,4-dimethylcyclohepta-1,3,5,6-tetraen-1-yl)-2-oxo-7H-pyrrolo[2,3-h][1,6]naphthyridin-4-yl]methyl]imidazol-1-yl]benzo[h][1,6]naphthyridin-2-one with MolForge

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Related Compounds

1-(3-chloro-4-fluorophenyl)-9-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzo[h][1,6]naphthyridin-2(1H)-one
CID 51351031
2-[[1-(2-chlorophenyl)indol-6-yl]carbamoylamino]-N-[3-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]amino]propyl]acetamide
CID 137646229
1-(4-fluoro-3-methylphenyl)-9-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzo[h][1,6]naphthyridin-2(1H)-one
CID 51350922
n-(2-{[2-(7-Chloro-quinolin-4-ylamino)ethyl]methylamino}ethyl)-3-(1h-imidazol-4-yl)acrylamide
CID 66989010
N-(3-chlorophenyl)-4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]benzamide
CID 73331041
N-[3-[6-(6-chloro-3-pyridinyl)-1H-imidazo[4,5-b]pyridin-2-yl]-4-fluorophenyl]pyrrolidine-1-carboxamide
CID 76317863
N-[3-[6-(5-chloro-3-pyridinyl)-1H-imidazo[4,5-b]pyridin-2-yl]-4-fluorophenyl]pyrrolidine-1-carboxamide
CID 76328738
N-[3-[6-(2-chloro-4-pyridinyl)-1H-imidazo[4,5-b]pyridin-2-yl]-4-fluorophenyl]pyrrolidine-1-carboxamide
CID 76336047
(E)-N-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]phenyl]-4-(dimethylamino)but-2-enamide
CID 134543415
(E)-N-[6-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-3-pyridinyl]-4-(dimethylamino)but-2-enamide
CID 134543949
N-(5-(4-Chloro-2-(4-(4-methylpiperazin-1-yl)phenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-methylphenyl)acrylamide
CID 146401354
trans-4-(8-amino-1-(8-fluoro-2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-3-yl)-N-(1H-indol-5-yl)cyclohexanecarboxamide
CID 53324563

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-9-[4-[[1-(3,4-dimethylcyclohepta-1,3,5,6-tetraen-1-yl)-2-oxo-7H-pyrrolo[2,3-h][1,6]naphthyridin-4-yl]methyl]imidazol-1-yl]benzo[h][1,6]naphthyridin-2-one?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-9-[4-[[1-(3,4-dimethylcyclohepta-1,3,5,6-tetraen-1-yl)-2-oxo-7H-pyrrolo[2,3-h][1,6]naphthyridin-4-yl]methyl]imidazol-1-yl]benzo[h][1,6]naphthyridin-2-one (CID 123951427) is 1-(3-chloro-4-fluorophenyl)-9-[4-[[1-(3,4-dimethylcyclohepta-1,3,5,6-tetraen-1-yl)-2-oxo-7H-pyrrolo[2,3-h][1,6]naphthyridin-4-yl]methyl]imidazol-1-yl]benzo[h][1,6]naphthyridin-2-one.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-9-[4-[[1-(3,4-dimethylcyclohepta-1,3,5,6-tetraen-1-yl)-2-oxo-7H-pyrrolo[2,3-h][1,6]naphthyridin-4-yl]methyl]imidazol-1-yl]benzo[h][1,6]naphthyridin-2-one?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-9-[4-[[1-(3,4-dimethylcyclohepta-1,3,5,6-tetraen-1-yl)-2-oxo-7H-pyrrolo[2,3-h][1,6]naphthyridin-4-yl]methyl]imidazol-1-yl]benzo[h][1,6]naphthyridin-2-one is CC1=C(C)C=C(n2c(=O)cc(Cc3cn(-c4ccc5ncc6ccc(=O)n(-c7ccc(F)c(Cl)c7)c6c5c4)cn3)c3cnc4[nH]ccc4c32)C=C=C1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-9-[4-[[1-(3,4-dimethylcyclohepta-1,3,5,6-tetraen-1-yl)-2-oxo-7H-pyrrolo[2,3-h][1,6]naphthyridin-4-yl]methyl]imidazol-1-yl]benzo[h][1,6]naphthyridin-2-one?
The InChIKey is XKOKYKJJCGXWOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H27ClFN7O2/c1-23-4-3-5-29(14-24(23)2)50-38(52)16-26(33-20-46-41-31(40(33)50)12-13-44-41)15-27-21-48(22-47-27)28-8-10-36-32(17-28)39-25(19-45-36)6-11-37(51)49(39)30-7-9-35(43)34(42)18-30/h4-14,16-22H,15H2,1-2H3,(H,44,46).
What are the key properties of 1-(3-chloro-4-fluorophenyl)-9-[4-[[1-(3,4-dimethylcyclohepta-1,3,5,6-tetraen-1-yl)-2-oxo-7H-pyrrolo[2,3-h][1,6]naphthyridin-4-yl]methyl]imidazol-1-yl]benzo[h][1,6]naphthyridin-2-one?
1-(3-chloro-4-fluorophenyl)-9-[4-[[1-(3,4-dimethylcyclohepta-1,3,5,6-tetraen-1-yl)-2-oxo-7H-pyrrolo[2,3-h][1,6]naphthyridin-4-yl]methyl]imidazol-1-yl]benzo[h][1,6]naphthyridin-2-one has a molecular weight of 704.17 g/mol, XLogP of 8.20, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-9-[4-[[1-(3,4-dimethylcyclohepta-1,3,5,6-tetraen-1-yl)-2-oxo-7H-pyrrolo[2,3-h][1,6]naphthyridin-4-yl]methyl]imidazol-1-yl]benzo[h][1,6]naphthyridin-2-one is sourced from PubChem (CID 123951427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).