1-[(3R)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]-3-methylpiperazin-1-yl]ethanone

C22H21ClF2N4O2 — CID 130204412

IUPAC1-[(3R)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]-3-methylpiperazin-1-yl]ethanone
SMILESCOc1cccc(F)c1-c1c(Cl)cc2c(N3CCN(C(C)=O)C[C@H]3C)ncnc2c1F
InChIInChI=1S/C22H21ClF2N4O2/c1-12-10-28(13(2)30)7-8-29(12)22-14-9-15(23)18(20(25)21(14)26-11-27-22)19-16(24)5-4-6-17(19)31-3/h4-6,9,11-12H,7-8,10H2,1-3H3/t12-/m1/s1
InChIKeyWJQPSOGAECNXDD-GFCCVEGCSA-N
MW446.89 g/mol
LogP4.29
Rot. Bonds3

About 1-[(3R)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]-3-methylpiperazin-1-yl]ethanone

1-[(3R)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]-3-methylpiperazin-1-yl]ethanone (PubChem CID 130204412) has the molecular formula C22H21ClF2N4O2 and a molecular weight of 446.89 g/mol. Its IUPAC name is 1-[(3R)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]-3-methylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(3R)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]-3-methylpiperazin-1-yl]ethanone
PubChem CID130204412
Molecular FormulaC22H21ClF2N4O2
Molecular Weight446.89 g/mol
Exact Mass446.13
IUPAC Name1-[(3R)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]-3-methylpiperazin-1-yl]ethanone
SMILESCOc1cccc(F)c1-c1c(Cl)cc2c(N3CCN(C(C)=O)C[C@H]3C)ncnc2c1F
InChIInChI=1S/C22H21ClF2N4O2/c1-12-10-28(13(2)30)7-8-29(12)22-14-9-15(23)18(20(25)21(14)26-11-27-22)19-16(24)5-4-6-17(19)31-3/h4-6,9,11-12H,7-8,10H2,1-3H3/t12-/m1/s1
InChIKeyWJQPSOGAECNXDD-GFCCVEGCSA-N
XLogP4.29
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.89
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]-3-methylpiperazin-1-yl]ethanone?
The IUPAC name of 1-[(3R)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]-3-methylpiperazin-1-yl]ethanone (CID 130204412) is 1-[(3R)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]-3-methylpiperazin-1-yl]ethanone.
What is the SMILES notation for 1-[(3R)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]-3-methylpiperazin-1-yl]ethanone?
The canonical SMILES for 1-[(3R)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]-3-methylpiperazin-1-yl]ethanone is COc1cccc(F)c1-c1c(Cl)cc2c(N3CCN(C(C)=O)C[C@H]3C)ncnc2c1F.
What is the InChIKey of 1-[(3R)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]-3-methylpiperazin-1-yl]ethanone?
The InChIKey is WJQPSOGAECNXDD-GFCCVEGCSA-N. The full InChI is InChI=1S/C22H21ClF2N4O2/c1-12-10-28(13(2)30)7-8-29(12)22-14-9-15(23)18(20(25)21(14)26-11-27-22)19-16(24)5-4-6-17(19)31-3/h4-6,9,11-12H,7-8,10H2,1-3H3/t12-/m1/s1.
What are the key properties of 1-[(3R)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]-3-methylpiperazin-1-yl]ethanone?
1-[(3R)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]-3-methylpiperazin-1-yl]ethanone has a molecular weight of 446.89 g/mol, XLogP of 4.29, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]-3-methylpiperazin-1-yl]ethanone is sourced from PubChem (CID 130204412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).