6-chloro-7-(8-chloronaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1R,5R)-2-prop-2-enoyl-2,6-diazabicyclo[3.2.0]heptan-6-yl]quinoline-3-carbonitrile

C36H32Cl2FN5O2 — CID 171412983

IUPAC6-chloro-7-(8-chloronaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1R,5R)-2-prop-2-enoyl-2,6-diazabicyclo[3.2.0]heptan-6-yl]quinoline-3-carbonitrile
SMILESC=CC(=O)N1CC[C@@H]2[C@H]1CN2c1c(C#N)c(OC[C@@]23CCCN2C[C@H](F)C3)nc2cc(-c3cccc4cccc(Cl)c34)c(Cl)cc12
InChIInChI=1S/C36H32Cl2FN5O2/c1-2-32(45)43-13-10-30-31(43)19-44(30)34-25-14-28(38)24(23-8-3-6-21-7-4-9-27(37)33(21)23)15-29(25)41-35(26(34)17-40)46-20-36-11-5-12-42(36)18-22(39)16-36/h2-4,6-9,14-15,22,30-31H,1,5,10-13,16,18-20H2/t22-,30-,31-,36+/m1/s1
InChIKeyGXNBOBXZQIDBFL-GQKYBJGQSA-N
MW656.59 g/mol
LogP7.16
Rot. Bonds6

About 6-chloro-7-(8-chloronaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1R,5R)-2-prop-2-enoyl-2,6-diazabicyclo[3.2.0]heptan-6-yl]quinoline-3-carbonitrile

6-chloro-7-(8-chloronaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1R,5R)-2-prop-2-enoyl-2,6-diazabicyclo[3.2.0]heptan-6-yl]quinoline-3-carbonitrile (PubChem CID 171412983) has the molecular formula C36H32Cl2FN5O2 and a molecular weight of 656.59 g/mol. Its IUPAC name is 6-chloro-7-(8-chloronaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1R,5R)-2-prop-2-enoyl-2,6-diazabicyclo[3.2.0]heptan-6-yl]quinoline-3-carbonitrile.

Molecular Properties

Compound Name6-chloro-7-(8-chloronaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1R,5R)-2-prop-2-enoyl-2,6-diazabicyclo[3.2.0]heptan-6-yl]quinoline-3-carbonitrile
PubChem CID171412983
Molecular FormulaC36H32Cl2FN5O2
Molecular Weight656.59 g/mol
Exact Mass655.19
IUPAC Name6-chloro-7-(8-chloronaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1R,5R)-2-prop-2-enoyl-2,6-diazabicyclo[3.2.0]heptan-6-yl]quinoline-3-carbonitrile
SMILESC=CC(=O)N1CC[C@@H]2[C@H]1CN2c1c(C#N)c(OC[C@@]23CCCN2C[C@H](F)C3)nc2cc(-c3cccc4cccc(Cl)c34)c(Cl)cc12
InChIInChI=1S/C36H32Cl2FN5O2/c1-2-32(45)43-13-10-30-31(43)19-44(30)34-25-14-28(38)24(23-8-3-6-21-7-4-9-27(37)33(21)23)15-29(25)41-35(26(34)17-40)46-20-36-11-5-12-42(36)18-22(39)16-36/h2-4,6-9,14-15,22,30-31H,1,5,10-13,16,18-20H2/t22-,30-,31-,36+/m1/s1
InChIKeyGXNBOBXZQIDBFL-GQKYBJGQSA-N
XLogP7.16
TPSA72.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.59
LogP ≤ 57.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 6-chloro-7-(8-chloronaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1R,5R)-2-prop-2-enoyl-2,6-diazabicyclo[3.2.0]heptan-6-yl]quinoline-3-carbonitrile with MolForge

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Related Compounds

7-(8-chloronaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[(1R,5R)-2-prop-2-enoyl-2,6-diazabicyclo[3.2.0]heptan-6-yl]quinoline-3-carbonitrile
CID 167140585
2-[7-(8-chloronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[(1R,5R)-2-prop-2-enoyl-2,6-diazabicyclo[3.2.0]heptan-6-yl]quinolin-3-yl]acetonitrile
CID 171413719
2-[6-chloro-7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-[(1R,5R)-2-prop-2-enoyl-2,6-diazabicyclo[3.2.0]heptan-6-yl]quinolin-3-yl]acetonitrile
CID 169323436
1-[(1R,5R)-6-[7-(8-chloronaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-2-yl]-2-fluoroprop-2-en-1-one
CID 167140346
1-[(1R,5R)-6-[7-(5-chloroisoquinolin-4-yl)-6-fluoro-2-[[(2R,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-2-yl]-2-fluoroprop-2-en-1-one
CID 167140306
1-[(1R,5R)-6-[7-(5-chloroisoquinolin-4-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-2-yl]-2-fluoroprop-2-en-1-one
CID 170361480
2-[(2S)-4-[7-(5-chloroisoquinolin-4-yl)-6-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 167139411
7-(8-chloro-7-fluoronaphthalen-1-yl)-6-fluoro-4-[(1R,7R)-3-(2-fluoroprop-2-enoyl)-8-azatricyclo[5.2.0.02,4]non-2-en-8-yl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinoline-3-carbonitrile
CID 167139552
1-[(1R,5S)-6-[7-(5-chloroisoquinolin-4-yl)-6,8-difluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-2-yl]prop-2-en-1-one
CID 175982469
1-[(1R)-6-[7-(8-chloronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-2-yl]-2-fluoroprop-2-en-1-one
CID 169323497
7-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-2-yl)-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-6-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinoline-3-carbonitrile
CID 167139338
7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4-(4-prop-2-enoylpiperazin-1-yl)quinoline-3-carbonitrile
CID 166489387

Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-(8-chloronaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1R,5R)-2-prop-2-enoyl-2,6-diazabicyclo[3.2.0]heptan-6-yl]quinoline-3-carbonitrile?
The IUPAC name of 6-chloro-7-(8-chloronaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1R,5R)-2-prop-2-enoyl-2,6-diazabicyclo[3.2.0]heptan-6-yl]quinoline-3-carbonitrile (CID 171412983) is 6-chloro-7-(8-chloronaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1R,5R)-2-prop-2-enoyl-2,6-diazabicyclo[3.2.0]heptan-6-yl]quinoline-3-carbonitrile.
What is the SMILES notation for 6-chloro-7-(8-chloronaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1R,5R)-2-prop-2-enoyl-2,6-diazabicyclo[3.2.0]heptan-6-yl]quinoline-3-carbonitrile?
The canonical SMILES for 6-chloro-7-(8-chloronaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1R,5R)-2-prop-2-enoyl-2,6-diazabicyclo[3.2.0]heptan-6-yl]quinoline-3-carbonitrile is C=CC(=O)N1CC[C@@H]2[C@H]1CN2c1c(C#N)c(OC[C@@]23CCCN2C[C@H](F)C3)nc2cc(-c3cccc4cccc(Cl)c34)c(Cl)cc12.
What is the InChIKey of 6-chloro-7-(8-chloronaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1R,5R)-2-prop-2-enoyl-2,6-diazabicyclo[3.2.0]heptan-6-yl]quinoline-3-carbonitrile?
The InChIKey is GXNBOBXZQIDBFL-GQKYBJGQSA-N. The full InChI is InChI=1S/C36H32Cl2FN5O2/c1-2-32(45)43-13-10-30-31(43)19-44(30)34-25-14-28(38)24(23-8-3-6-21-7-4-9-27(37)33(21)23)15-29(25)41-35(26(34)17-40)46-20-36-11-5-12-42(36)18-22(39)16-36/h2-4,6-9,14-15,22,30-31H,1,5,10-13,16,18-20H2/t22-,30-,31-,36+/m1/s1.
What are the key properties of 6-chloro-7-(8-chloronaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1R,5R)-2-prop-2-enoyl-2,6-diazabicyclo[3.2.0]heptan-6-yl]quinoline-3-carbonitrile?
6-chloro-7-(8-chloronaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1R,5R)-2-prop-2-enoyl-2,6-diazabicyclo[3.2.0]heptan-6-yl]quinoline-3-carbonitrile has a molecular weight of 656.59 g/mol, XLogP of 7.16, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-(8-chloronaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1R,5R)-2-prop-2-enoyl-2,6-diazabicyclo[3.2.0]heptan-6-yl]quinoline-3-carbonitrile is sourced from PubChem (CID 171412983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).