4-[1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-8-chloro-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoroimidazo[4,5-c]quinolin-7-yl]naphthalen-2-ol

C30H28ClFN6O — CID 159938398

IUPAC4-[1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-8-chloro-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoroimidazo[4,5-c]quinolin-7-yl]naphthalen-2-ol
SMILESCN(C)C1CN(c2nc3c(F)c(-c4cc(O)cc5ccccc45)c(Cl)cc3c3c2ncn3[C@H]2[C@H]3CN[C@@H]2C3)C1
InChIInChI=1S/C30H28ClFN6O/c1-36(2)17-12-37(13-17)30-27-29(38(14-34-27)28-16-8-23(28)33-11-16)21-10-22(31)24(25(32)26(21)35-30)20-9-18(39)7-15-5-3-4-6-19(15)20/h3-7,9-10,14,16-17,23,28,33,39H,8,11-13H2,1-2H3/t16-,23-,28+/m1/s1
InChIKeyOAOCNUDAFDIMDI-VXOHWXBUSA-N
MW543.05 g/mol
LogP5.19
Rot. Bonds4

About 4-[1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-8-chloro-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoroimidazo[4,5-c]quinolin-7-yl]naphthalen-2-ol

4-[1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-8-chloro-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoroimidazo[4,5-c]quinolin-7-yl]naphthalen-2-ol (PubChem CID 159938398) has the molecular formula C30H28ClFN6O and a molecular weight of 543.05 g/mol. Its IUPAC name is 4-[1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-8-chloro-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoroimidazo[4,5-c]quinolin-7-yl]naphthalen-2-ol.

Molecular Properties

Compound Name4-[1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-8-chloro-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoroimidazo[4,5-c]quinolin-7-yl]naphthalen-2-ol
PubChem CID159938398
Molecular FormulaC30H28ClFN6O
Molecular Weight543.05 g/mol
Exact Mass542.20
IUPAC Name4-[1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-8-chloro-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoroimidazo[4,5-c]quinolin-7-yl]naphthalen-2-ol
SMILESCN(C)C1CN(c2nc3c(F)c(-c4cc(O)cc5ccccc45)c(Cl)cc3c3c2ncn3[C@H]2[C@H]3CN[C@@H]2C3)C1
InChIInChI=1S/C30H28ClFN6O/c1-36(2)17-12-37(13-17)30-27-29(38(14-34-27)28-16-8-23(28)33-11-16)21-10-22(31)24(25(32)26(21)35-30)20-9-18(39)7-15-5-3-4-6-19(15)20/h3-7,9-10,14,16-17,23,28,33,39H,8,11-13H2,1-2H3/t16-,23-,28+/m1/s1
InChIKeyOAOCNUDAFDIMDI-VXOHWXBUSA-N
XLogP5.19
TPSA69.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.05
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-8-chloro-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoroimidazo[4,5-c]quinolin-7-yl]naphthalen-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-8-chloro-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoroimidazo[4,5-c]quinolin-7-yl]naphthalen-2-ol?
The IUPAC name of 4-[1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-8-chloro-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoroimidazo[4,5-c]quinolin-7-yl]naphthalen-2-ol (CID 159938398) is 4-[1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-8-chloro-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoroimidazo[4,5-c]quinolin-7-yl]naphthalen-2-ol.
What is the SMILES notation for 4-[1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-8-chloro-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoroimidazo[4,5-c]quinolin-7-yl]naphthalen-2-ol?
The canonical SMILES for 4-[1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-8-chloro-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoroimidazo[4,5-c]quinolin-7-yl]naphthalen-2-ol is CN(C)C1CN(c2nc3c(F)c(-c4cc(O)cc5ccccc45)c(Cl)cc3c3c2ncn3[C@H]2[C@H]3CN[C@@H]2C3)C1.
What is the InChIKey of 4-[1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-8-chloro-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoroimidazo[4,5-c]quinolin-7-yl]naphthalen-2-ol?
The InChIKey is OAOCNUDAFDIMDI-VXOHWXBUSA-N. The full InChI is InChI=1S/C30H28ClFN6O/c1-36(2)17-12-37(13-17)30-27-29(38(14-34-27)28-16-8-23(28)33-11-16)21-10-22(31)24(25(32)26(21)35-30)20-9-18(39)7-15-5-3-4-6-19(15)20/h3-7,9-10,14,16-17,23,28,33,39H,8,11-13H2,1-2H3/t16-,23-,28+/m1/s1.
What are the key properties of 4-[1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-8-chloro-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoroimidazo[4,5-c]quinolin-7-yl]naphthalen-2-ol?
4-[1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-8-chloro-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoroimidazo[4,5-c]quinolin-7-yl]naphthalen-2-ol has a molecular weight of 543.05 g/mol, XLogP of 5.19, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-8-chloro-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoroimidazo[4,5-c]quinolin-7-yl]naphthalen-2-ol is sourced from PubChem (CID 159938398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).