9-[4-[1-[[9-[4-(1-aminopropan-2-yl)phenyl]-2-(difluoromethyl)-8-methoxy-4-oxo-5H-thieno[2,3-c][1,7]naphthyridin-6-yl]methylamino]propan-2-yl]phenyl]-8-methoxy-6-methyl-5H-[1,2]oxazolo[5,4-c][1,7]naphthyridin-4-one

C42H39F2N7O5S — CID 171549953

IUPAC9-[4-[1-[[9-[4-(1-aminopropan-2-yl)phenyl]-2-(difluoromethyl)-8-methoxy-4-oxo-5H-thieno[2,3-c][1,7]naphthyridin-6-yl]methylamino]propan-2-yl]phenyl]-8-methoxy-6-methyl-5H-[1,2]oxazolo[5,4-c][1,7]naphthyridin-4-one
SMILESCOc1nc(C)c2[nH]c(=O)c3oncc3c2c1-c1ccc(C(C)CNCc2nc(OC)c(-c3ccc(C(C)CN)cc3)c3c2[nH]c(=O)c2sc(C(F)F)cc23)cc1
InChIInChI=1S/C42H39F2N7O5S/c1-19(15-45)22-6-10-24(11-7-22)30-32-26-14-29(38(43)44)57-37(26)40(53)51-35(32)28(49-42(30)55-5)18-46-16-20(2)23-8-12-25(13-9-23)31-33-27-17-47-56-36(27)39(52)50-34(33)21(3)48-41(31)54-4/h6-14,17,19-20,38,46H,15-16,18,45H2,1-5H3,(H,50,52)(H,51,53)
InChIKeyMMABLDZPHZBRHW-UHFFFAOYSA-N
MW791.88 g/mol
LogP8.07
Rot. Bonds12

About 9-[4-[1-[[9-[4-(1-aminopropan-2-yl)phenyl]-2-(difluoromethyl)-8-methoxy-4-oxo-5H-thieno[2,3-c][1,7]naphthyridin-6-yl]methylamino]propan-2-yl]phenyl]-8-methoxy-6-methyl-5H-[1,2]oxazolo[5,4-c][1,7]naphthyridin-4-one

9-[4-[1-[[9-[4-(1-aminopropan-2-yl)phenyl]-2-(difluoromethyl)-8-methoxy-4-oxo-5H-thieno[2,3-c][1,7]naphthyridin-6-yl]methylamino]propan-2-yl]phenyl]-8-methoxy-6-methyl-5H-[1,2]oxazolo[5,4-c][1,7]naphthyridin-4-one (PubChem CID 171549953) has the molecular formula C42H39F2N7O5S and a molecular weight of 791.88 g/mol. Its IUPAC name is 9-[4-[1-[[9-[4-(1-aminopropan-2-yl)phenyl]-2-(difluoromethyl)-8-methoxy-4-oxo-5H-thieno[2,3-c][1,7]naphthyridin-6-yl]methylamino]propan-2-yl]phenyl]-8-methoxy-6-methyl-5H-[1,2]oxazolo[5,4-c][1,7]naphthyridin-4-one.

Molecular Properties

Compound Name9-[4-[1-[[9-[4-(1-aminopropan-2-yl)phenyl]-2-(difluoromethyl)-8-methoxy-4-oxo-5H-thieno[2,3-c][1,7]naphthyridin-6-yl]methylamino]propan-2-yl]phenyl]-8-methoxy-6-methyl-5H-[1,2]oxazolo[5,4-c][1,7]naphthyridin-4-one
PubChem CID171549953
Molecular FormulaC42H39F2N7O5S
Molecular Weight791.88 g/mol
Exact Mass791.27
IUPAC Name9-[4-[1-[[9-[4-(1-aminopropan-2-yl)phenyl]-2-(difluoromethyl)-8-methoxy-4-oxo-5H-thieno[2,3-c][1,7]naphthyridin-6-yl]methylamino]propan-2-yl]phenyl]-8-methoxy-6-methyl-5H-[1,2]oxazolo[5,4-c][1,7]naphthyridin-4-one
SMILESCOc1nc(C)c2[nH]c(=O)c3oncc3c2c1-c1ccc(C(C)CNCc2nc(OC)c(-c3ccc(C(C)CN)cc3)c3c2[nH]c(=O)c2sc(C(F)F)cc23)cc1
InChIInChI=1S/C42H39F2N7O5S/c1-19(15-45)22-6-10-24(11-7-22)30-32-26-14-29(38(43)44)57-37(26)40(53)51-35(32)28(49-42(30)55-5)18-46-16-20(2)23-8-12-25(13-9-23)31-33-27-17-47-56-36(27)39(52)50-34(33)21(3)48-41(31)54-4/h6-14,17,19-20,38,46H,15-16,18,45H2,1-5H3,(H,50,52)(H,51,53)
InChIKeyMMABLDZPHZBRHW-UHFFFAOYSA-N
XLogP8.07
TPSA174.04 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500791.88
LogP ≤ 58.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze 9-[4-[1-[[9-[4-(1-aminopropan-2-yl)phenyl]-2-(difluoromethyl)-8-methoxy-4-oxo-5H-thieno[2,3-c][1,7]naphthyridin-6-yl]methylamino]propan-2-yl]phenyl]-8-methoxy-6-methyl-5H-[1,2]oxazolo[5,4-c][1,7]naphthyridin-4-one with MolForge

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Related Compounds

9-[4-(1-aminopropan-2-yl)phenyl]-6-chloro-8-methoxy-5H-thieno[2,3-c][1,7]naphthyridin-4-one
CID 171549969
9-[4-[(2R)-1-aminopropan-2-yl]phenyl]-2-fluoro-8-hydroxy-6-methyl-5H-thieno[2,3-c]quinolin-4-one;hydrochloride
CID 118234953
2-[4-(2-fluoro-8-methoxy-6-methyl-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)phenyl]propylcarbamic acid
CID 118194188
1-[4-(1-aminopropan-2-yl)phenyl]-7-hydroxy-2,4-dimethyl-5H-benzo[c][1,7]naphthyridin-6-one
CID 171549666
6-(hydroxymethyl)-8-methyl-9-[4-[1-(methylamino)propan-2-yl]phenyl]-5H-thieno[2,3-c][1,7]naphthyridin-4-one
CID 171549580
10-[4-(1-aminopropan-2-yl)phenyl]-7-methyl-6,8-dihydropyrido[4,3-c][1,7]naphthyridine-5,9-dione
CID 171549742
9-[4-[(2R)-1-amino-3-fluoropropan-2-yl]phenyl]-6,8-dimethyl-5H-thieno[2,3-c][1,7]naphthyridin-4-one
CID 171549904
2-[4-(8-methoxy-6-methyl-4-oxo-5H-thieno[3,4-c]quinolin-9-yl)phenyl]propyl carbamate
CID 175377752
tert-butyl N-[2-[4-(9-methoxy-7-methyl-5-oxo-6H-benzo[c][2,6]naphthyridin-10-yl)phenyl]propyl]carbamate
CID 171549918
9-[4-[4-(dimethylamino)butan-2-yl]phenyl]-8-methoxy-6-methyl-5H-thieno[2,3-c]quinolin-4-one
CID 67450415
tert-butyl N-[2-[4-(6-chloro-8-methoxy-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)phenyl]propyl]carbamate
CID 67450206
9-[4-(1-amino-2,2,2-trifluoroethyl)phenyl]-6-bromo-8-methoxy-5H-thieno[2,3-c]quinolin-4-one
CID 67447571

Frequently Asked Questions

What is the IUPAC name of 9-[4-[1-[[9-[4-(1-aminopropan-2-yl)phenyl]-2-(difluoromethyl)-8-methoxy-4-oxo-5H-thieno[2,3-c][1,7]naphthyridin-6-yl]methylamino]propan-2-yl]phenyl]-8-methoxy-6-methyl-5H-[1,2]oxazolo[5,4-c][1,7]naphthyridin-4-one?
The IUPAC name of 9-[4-[1-[[9-[4-(1-aminopropan-2-yl)phenyl]-2-(difluoromethyl)-8-methoxy-4-oxo-5H-thieno[2,3-c][1,7]naphthyridin-6-yl]methylamino]propan-2-yl]phenyl]-8-methoxy-6-methyl-5H-[1,2]oxazolo[5,4-c][1,7]naphthyridin-4-one (CID 171549953) is 9-[4-[1-[[9-[4-(1-aminopropan-2-yl)phenyl]-2-(difluoromethyl)-8-methoxy-4-oxo-5H-thieno[2,3-c][1,7]naphthyridin-6-yl]methylamino]propan-2-yl]phenyl]-8-methoxy-6-methyl-5H-[1,2]oxazolo[5,4-c][1,7]naphthyridin-4-one.
What is the SMILES notation for 9-[4-[1-[[9-[4-(1-aminopropan-2-yl)phenyl]-2-(difluoromethyl)-8-methoxy-4-oxo-5H-thieno[2,3-c][1,7]naphthyridin-6-yl]methylamino]propan-2-yl]phenyl]-8-methoxy-6-methyl-5H-[1,2]oxazolo[5,4-c][1,7]naphthyridin-4-one?
The canonical SMILES for 9-[4-[1-[[9-[4-(1-aminopropan-2-yl)phenyl]-2-(difluoromethyl)-8-methoxy-4-oxo-5H-thieno[2,3-c][1,7]naphthyridin-6-yl]methylamino]propan-2-yl]phenyl]-8-methoxy-6-methyl-5H-[1,2]oxazolo[5,4-c][1,7]naphthyridin-4-one is COc1nc(C)c2[nH]c(=O)c3oncc3c2c1-c1ccc(C(C)CNCc2nc(OC)c(-c3ccc(C(C)CN)cc3)c3c2[nH]c(=O)c2sc(C(F)F)cc23)cc1.
What is the InChIKey of 9-[4-[1-[[9-[4-(1-aminopropan-2-yl)phenyl]-2-(difluoromethyl)-8-methoxy-4-oxo-5H-thieno[2,3-c][1,7]naphthyridin-6-yl]methylamino]propan-2-yl]phenyl]-8-methoxy-6-methyl-5H-[1,2]oxazolo[5,4-c][1,7]naphthyridin-4-one?
The InChIKey is MMABLDZPHZBRHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H39F2N7O5S/c1-19(15-45)22-6-10-24(11-7-22)30-32-26-14-29(38(43)44)57-37(26)40(53)51-35(32)28(49-42(30)55-5)18-46-16-20(2)23-8-12-25(13-9-23)31-33-27-17-47-56-36(27)39(52)50-34(33)21(3)48-41(31)54-4/h6-14,17,19-20,38,46H,15-16,18,45H2,1-5H3,(H,50,52)(H,51,53).
What are the key properties of 9-[4-[1-[[9-[4-(1-aminopropan-2-yl)phenyl]-2-(difluoromethyl)-8-methoxy-4-oxo-5H-thieno[2,3-c][1,7]naphthyridin-6-yl]methylamino]propan-2-yl]phenyl]-8-methoxy-6-methyl-5H-[1,2]oxazolo[5,4-c][1,7]naphthyridin-4-one?
9-[4-[1-[[9-[4-(1-aminopropan-2-yl)phenyl]-2-(difluoromethyl)-8-methoxy-4-oxo-5H-thieno[2,3-c][1,7]naphthyridin-6-yl]methylamino]propan-2-yl]phenyl]-8-methoxy-6-methyl-5H-[1,2]oxazolo[5,4-c][1,7]naphthyridin-4-one has a molecular weight of 791.88 g/mol, XLogP of 8.07, 12 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-[1-[[9-[4-(1-aminopropan-2-yl)phenyl]-2-(difluoromethyl)-8-methoxy-4-oxo-5H-thieno[2,3-c][1,7]naphthyridin-6-yl]methylamino]propan-2-yl]phenyl]-8-methoxy-6-methyl-5H-[1,2]oxazolo[5,4-c][1,7]naphthyridin-4-one is sourced from PubChem (CID 171549953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).