6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinazoline-2-carboxylic acid

C25H25ClF2N4O5 — CID 122601990

IUPAC6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinazoline-2-carboxylic acid
SMILESCOc1cccc(F)c1-c1c(Cl)cc2c(N3CCN(C(=O)OC(C)(C)C)CC3)nc(C(=O)O)nc2c1F
InChIInChI=1S/C25H25ClF2N4O5/c1-25(2,3)37-24(35)32-10-8-31(9-11-32)22-13-12-14(26)17(18-15(27)6-5-7-16(18)36-4)19(28)20(13)29-21(30-22)23(33)34/h5-7,12H,8-11H2,1-4H3,(H,33,34)
InChIKeyCCZZFDVFZRFAEU-UHFFFAOYSA-N
MW534.95 g/mol
LogP4.99
Rot. Bonds4

About 6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinazoline-2-carboxylic acid

6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinazoline-2-carboxylic acid (PubChem CID 122601990) has the molecular formula C25H25ClF2N4O5 and a molecular weight of 534.95 g/mol. Its IUPAC name is 6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinazoline-2-carboxylic acid.

Molecular Properties

Compound Name6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinazoline-2-carboxylic acid
PubChem CID122601990
Molecular FormulaC25H25ClF2N4O5
Molecular Weight534.95 g/mol
Exact Mass534.15
IUPAC Name6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinazoline-2-carboxylic acid
SMILESCOc1cccc(F)c1-c1c(Cl)cc2c(N3CCN(C(=O)OC(C)(C)C)CC3)nc(C(=O)O)nc2c1F
InChIInChI=1S/C25H25ClF2N4O5/c1-25(2,3)37-24(35)32-10-8-31(9-11-32)22-13-12-14(26)17(18-15(27)6-5-7-16(18)36-4)19(28)20(13)29-21(30-22)23(33)34/h5-7,12H,8-11H2,1-4H3,(H,33,34)
InChIKeyCCZZFDVFZRFAEU-UHFFFAOYSA-N
XLogP4.99
TPSA105.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.95
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

CID 137003167
CID 137003167
CID 137181409
CID 137181409
CID 137082313
CID 137082313
CID 137082385
CID 137082385
CID 137242649
CID 137242649
CID 163196197
CID 163196197
CID 118009531
CID 118009531
CID 118010255
CID 118010255
CID 118010270
CID 118010270
CID 118010291
CID 118010291
CID 118010305
CID 118010305
CID 118010307
CID 118010307

Frequently Asked Questions

What is the IUPAC name of 6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinazoline-2-carboxylic acid?
The IUPAC name of 6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinazoline-2-carboxylic acid (CID 122601990) is 6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinazoline-2-carboxylic acid.
What is the SMILES notation for 6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinazoline-2-carboxylic acid?
The canonical SMILES for 6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinazoline-2-carboxylic acid is COc1cccc(F)c1-c1c(Cl)cc2c(N3CCN(C(=O)OC(C)(C)C)CC3)nc(C(=O)O)nc2c1F.
What is the InChIKey of 6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinazoline-2-carboxylic acid?
The InChIKey is CCZZFDVFZRFAEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClF2N4O5/c1-25(2,3)37-24(35)32-10-8-31(9-11-32)22-13-12-14(26)17(18-15(27)6-5-7-16(18)36-4)19(28)20(13)29-21(30-22)23(33)34/h5-7,12H,8-11H2,1-4H3,(H,33,34).
What are the key properties of 6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinazoline-2-carboxylic acid?
6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinazoline-2-carboxylic acid has a molecular weight of 534.95 g/mol, XLogP of 4.99, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinazoline-2-carboxylic acid is sourced from PubChem (CID 122601990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).