8'-chloro-4'-[3-(dimethylamino)azetidin-1-yl]-6'-fluoro-7'-(3-hydroxynaphthalen-1-yl)spiro[2-azabicyclo[2.2.1]heptane-5,1'-3H-pyrrolo[2,3-c]quinoline]-2'-one

C31H29ClFN5O2 — CID 156809296

IUPAC8'-chloro-4'-[3-(dimethylamino)azetidin-1-yl]-6'-fluoro-7'-(3-hydroxynaphthalen-1-yl)spiro[2-azabicyclo[2.2.1]heptane-5,1'-3H-pyrrolo[2,3-c]quinoline]-2'-one
SMILESCN(C)C1CN(c2nc3c(F)c(-c4cc(O)cc5ccccc45)c(Cl)cc3c3c2NC(=O)C32CC3CC2CN3)C1
InChIInChI=1S/C31H29ClFN5O2/c1-37(2)18-13-38(14-18)29-28-25(31(30(40)36-28)11-17-8-16(31)12-34-17)22-10-23(32)24(26(33)27(22)35-29)21-9-19(39)7-15-5-3-4-6-20(15)21/h3-7,9-10,16-18,34,39H,8,11-14H2,1-2H3,(H,36,40)
InChIKeyWAHLDNOWLGGAEH-UHFFFAOYSA-N
MW558.06 g/mol
LogP4.88
Rot. Bonds3

About 8'-chloro-4'-[3-(dimethylamino)azetidin-1-yl]-6'-fluoro-7'-(3-hydroxynaphthalen-1-yl)spiro[2-azabicyclo[2.2.1]heptane-5,1'-3H-pyrrolo[2,3-c]quinoline]-2'-one

8'-chloro-4'-[3-(dimethylamino)azetidin-1-yl]-6'-fluoro-7'-(3-hydroxynaphthalen-1-yl)spiro[2-azabicyclo[2.2.1]heptane-5,1'-3H-pyrrolo[2,3-c]quinoline]-2'-one (PubChem CID 156809296) has the molecular formula C31H29ClFN5O2 and a molecular weight of 558.06 g/mol. Its IUPAC name is 8'-chloro-4'-[3-(dimethylamino)azetidin-1-yl]-6'-fluoro-7'-(3-hydroxynaphthalen-1-yl)spiro[2-azabicyclo[2.2.1]heptane-5,1'-3H-pyrrolo[2,3-c]quinoline]-2'-one.

Molecular Properties

Compound Name8'-chloro-4'-[3-(dimethylamino)azetidin-1-yl]-6'-fluoro-7'-(3-hydroxynaphthalen-1-yl)spiro[2-azabicyclo[2.2.1]heptane-5,1'-3H-pyrrolo[2,3-c]quinoline]-2'-one
PubChem CID156809296
Molecular FormulaC31H29ClFN5O2
Molecular Weight558.06 g/mol
Exact Mass557.20
IUPAC Name8'-chloro-4'-[3-(dimethylamino)azetidin-1-yl]-6'-fluoro-7'-(3-hydroxynaphthalen-1-yl)spiro[2-azabicyclo[2.2.1]heptane-5,1'-3H-pyrrolo[2,3-c]quinoline]-2'-one
SMILESCN(C)C1CN(c2nc3c(F)c(-c4cc(O)cc5ccccc45)c(Cl)cc3c3c2NC(=O)C32CC3CC2CN3)C1
InChIInChI=1S/C31H29ClFN5O2/c1-37(2)18-13-38(14-18)29-28-25(31(30(40)36-28)11-17-8-16(31)12-34-17)22-10-23(32)24(26(33)27(22)35-29)21-9-19(39)7-15-5-3-4-6-20(15)21/h3-7,9-10,16-18,34,39H,8,11-14H2,1-2H3,(H,36,40)
InChIKeyWAHLDNOWLGGAEH-UHFFFAOYSA-N
XLogP4.88
TPSA80.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.06
LogP ≤ 54.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 8'-chloro-4'-[3-(dimethylamino)azetidin-1-yl]-6'-fluoro-7'-(3-hydroxynaphthalen-1-yl)spiro[2-azabicyclo[2.2.1]heptane-5,1'-3H-pyrrolo[2,3-c]quinoline]-2'-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8'-chloro-4'-[3-(dimethylamino)azetidin-1-yl]-6'-fluoro-7'-(3-hydroxynaphthalen-1-yl)spiro[2-azabicyclo[2.2.1]heptane-5,1'-3H-pyrrolo[2,3-c]quinoline]-2'-one?
The IUPAC name of 8'-chloro-4'-[3-(dimethylamino)azetidin-1-yl]-6'-fluoro-7'-(3-hydroxynaphthalen-1-yl)spiro[2-azabicyclo[2.2.1]heptane-5,1'-3H-pyrrolo[2,3-c]quinoline]-2'-one (CID 156809296) is 8'-chloro-4'-[3-(dimethylamino)azetidin-1-yl]-6'-fluoro-7'-(3-hydroxynaphthalen-1-yl)spiro[2-azabicyclo[2.2.1]heptane-5,1'-3H-pyrrolo[2,3-c]quinoline]-2'-one.
What is the SMILES notation for 8'-chloro-4'-[3-(dimethylamino)azetidin-1-yl]-6'-fluoro-7'-(3-hydroxynaphthalen-1-yl)spiro[2-azabicyclo[2.2.1]heptane-5,1'-3H-pyrrolo[2,3-c]quinoline]-2'-one?
The canonical SMILES for 8'-chloro-4'-[3-(dimethylamino)azetidin-1-yl]-6'-fluoro-7'-(3-hydroxynaphthalen-1-yl)spiro[2-azabicyclo[2.2.1]heptane-5,1'-3H-pyrrolo[2,3-c]quinoline]-2'-one is CN(C)C1CN(c2nc3c(F)c(-c4cc(O)cc5ccccc45)c(Cl)cc3c3c2NC(=O)C32CC3CC2CN3)C1.
What is the InChIKey of 8'-chloro-4'-[3-(dimethylamino)azetidin-1-yl]-6'-fluoro-7'-(3-hydroxynaphthalen-1-yl)spiro[2-azabicyclo[2.2.1]heptane-5,1'-3H-pyrrolo[2,3-c]quinoline]-2'-one?
The InChIKey is WAHLDNOWLGGAEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29ClFN5O2/c1-37(2)18-13-38(14-18)29-28-25(31(30(40)36-28)11-17-8-16(31)12-34-17)22-10-23(32)24(26(33)27(22)35-29)21-9-19(39)7-15-5-3-4-6-20(15)21/h3-7,9-10,16-18,34,39H,8,11-14H2,1-2H3,(H,36,40).
What are the key properties of 8'-chloro-4'-[3-(dimethylamino)azetidin-1-yl]-6'-fluoro-7'-(3-hydroxynaphthalen-1-yl)spiro[2-azabicyclo[2.2.1]heptane-5,1'-3H-pyrrolo[2,3-c]quinoline]-2'-one?
8'-chloro-4'-[3-(dimethylamino)azetidin-1-yl]-6'-fluoro-7'-(3-hydroxynaphthalen-1-yl)spiro[2-azabicyclo[2.2.1]heptane-5,1'-3H-pyrrolo[2,3-c]quinoline]-2'-one has a molecular weight of 558.06 g/mol, XLogP of 4.88, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8'-chloro-4'-[3-(dimethylamino)azetidin-1-yl]-6'-fluoro-7'-(3-hydroxynaphthalen-1-yl)spiro[2-azabicyclo[2.2.1]heptane-5,1'-3H-pyrrolo[2,3-c]quinoline]-2'-one is sourced from PubChem (CID 156809296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).