tert-butyl (3R)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]-3-methylpiperazine-1-carboxylate

C25H27ClF2N4O3 — CID 129227034

IUPACtert-butyl (3R)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]-3-methylpiperazine-1-carboxylate
SMILESCOc1cccc(F)c1-c1c(Cl)cc2c(N3CCN(C(=O)OC(C)(C)C)C[C@H]3C)ncnc2c1F
InChIInChI=1S/C25H27ClF2N4O3/c1-14-12-31(24(33)35-25(2,3)4)9-10-32(14)23-15-11-16(26)19(21(28)22(15)29-13-30-23)20-17(27)7-6-8-18(20)34-5/h6-8,11,13-14H,9-10,12H2,1-5H3/t14-/m1/s1
InChIKeyWUAUOTPUUVRPLR-CQSZACIVSA-N
MW504.97 g/mol
LogP5.68
Rot. Bonds3

About tert-butyl (3R)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]-3-methylpiperazine-1-carboxylate

tert-butyl (3R)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]-3-methylpiperazine-1-carboxylate (PubChem CID 129227034) has the molecular formula C25H27ClF2N4O3 and a molecular weight of 504.97 g/mol. Its IUPAC name is tert-butyl (3R)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]-3-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]-3-methylpiperazine-1-carboxylate
PubChem CID129227034
Molecular FormulaC25H27ClF2N4O3
Molecular Weight504.97 g/mol
Exact Mass504.17
IUPAC Nametert-butyl (3R)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]-3-methylpiperazine-1-carboxylate
SMILESCOc1cccc(F)c1-c1c(Cl)cc2c(N3CCN(C(=O)OC(C)(C)C)C[C@H]3C)ncnc2c1F
InChIInChI=1S/C25H27ClF2N4O3/c1-14-12-31(24(33)35-25(2,3)4)9-10-32(14)23-15-11-16(26)19(21(28)22(15)29-13-30-23)20-17(27)7-6-8-18(20)34-5/h6-8,11,13-14H,9-10,12H2,1-5H3/t14-/m1/s1
InChIKeyWUAUOTPUUVRPLR-CQSZACIVSA-N
XLogP5.68
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.97
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl (3R)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]-3-methylpiperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]-3-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]-3-methylpiperazine-1-carboxylate (CID 129227034) is tert-butyl (3R)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]-3-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]-3-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]-3-methylpiperazine-1-carboxylate is COc1cccc(F)c1-c1c(Cl)cc2c(N3CCN(C(=O)OC(C)(C)C)C[C@H]3C)ncnc2c1F.
What is the InChIKey of tert-butyl (3R)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]-3-methylpiperazine-1-carboxylate?
The InChIKey is WUAUOTPUUVRPLR-CQSZACIVSA-N. The full InChI is InChI=1S/C25H27ClF2N4O3/c1-14-12-31(24(33)35-25(2,3)4)9-10-32(14)23-15-11-16(26)19(21(28)22(15)29-13-30-23)20-17(27)7-6-8-18(20)34-5/h6-8,11,13-14H,9-10,12H2,1-5H3/t14-/m1/s1.
What are the key properties of tert-butyl (3R)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]-3-methylpiperazine-1-carboxylate?
tert-butyl (3R)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]-3-methylpiperazine-1-carboxylate has a molecular weight of 504.97 g/mol, XLogP of 5.68, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]-3-methylpiperazine-1-carboxylate is sourced from PubChem (CID 129227034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).