7-[[8-(4-fluoro-2-methoxyphenyl)quinazolin-2-yl]amino]-N-piperidin-4-yl-2,3-dihydro-1-benzofuran-4-carboxamide

C29H28FN5O3 — CID 122648840

IUPAC7-[[8-(4-fluoro-2-methoxyphenyl)quinazolin-2-yl]amino]-N-piperidin-4-yl-2,3-dihydro-1-benzofuran-4-carboxamide
SMILESCOc1cc(F)ccc1-c1cccc2cnc(Nc3ccc(C(=O)NC4CCNCC4)c4c3OCC4)nc12
InChIInChI=1S/C29H28FN5O3/c1-37-25-15-18(30)5-6-20(25)21-4-2-3-17-16-32-29(35-26(17)21)34-24-8-7-23(22-11-14-38-27(22)24)28(36)33-19-9-12-31-13-10-19/h2-8,15-16,19,31H,9-14H2,1H3,(H,33,36)(H,32,34,35)
InChIKeyVDKXJVJPDUQDFY-UHFFFAOYSA-N
MW513.57 g/mol
LogP4.60
Rot. Bonds6

About 7-[[8-(4-fluoro-2-methoxyphenyl)quinazolin-2-yl]amino]-N-piperidin-4-yl-2,3-dihydro-1-benzofuran-4-carboxamide

7-[[8-(4-fluoro-2-methoxyphenyl)quinazolin-2-yl]amino]-N-piperidin-4-yl-2,3-dihydro-1-benzofuran-4-carboxamide (PubChem CID 122648840) has the molecular formula C29H28FN5O3 and a molecular weight of 513.57 g/mol. Its IUPAC name is 7-[[8-(4-fluoro-2-methoxyphenyl)quinazolin-2-yl]amino]-N-piperidin-4-yl-2,3-dihydro-1-benzofuran-4-carboxamide.

Molecular Properties

Compound Name7-[[8-(4-fluoro-2-methoxyphenyl)quinazolin-2-yl]amino]-N-piperidin-4-yl-2,3-dihydro-1-benzofuran-4-carboxamide
PubChem CID122648840
Molecular FormulaC29H28FN5O3
Molecular Weight513.57 g/mol
Exact Mass513.22
IUPAC Name7-[[8-(4-fluoro-2-methoxyphenyl)quinazolin-2-yl]amino]-N-piperidin-4-yl-2,3-dihydro-1-benzofuran-4-carboxamide
SMILESCOc1cc(F)ccc1-c1cccc2cnc(Nc3ccc(C(=O)NC4CCNCC4)c4c3OCC4)nc12
InChIInChI=1S/C29H28FN5O3/c1-37-25-15-18(30)5-6-20(25)21-4-2-3-17-16-32-29(35-26(17)21)34-24-8-7-23(22-11-14-38-27(22)24)28(36)33-19-9-12-31-13-10-19/h2-8,15-16,19,31H,9-14H2,1H3,(H,33,36)(H,32,34,35)
InChIKeyVDKXJVJPDUQDFY-UHFFFAOYSA-N
XLogP4.60
TPSA97.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.57
LogP ≤ 54.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-[[8-(4-fluoro-2-methoxyphenyl)quinazolin-2-yl]amino]-N-piperidin-4-yl-2,3-dihydro-1-benzofuran-4-carboxamide?
The IUPAC name of 7-[[8-(4-fluoro-2-methoxyphenyl)quinazolin-2-yl]amino]-N-piperidin-4-yl-2,3-dihydro-1-benzofuran-4-carboxamide (CID 122648840) is 7-[[8-(4-fluoro-2-methoxyphenyl)quinazolin-2-yl]amino]-N-piperidin-4-yl-2,3-dihydro-1-benzofuran-4-carboxamide.
What is the SMILES notation for 7-[[8-(4-fluoro-2-methoxyphenyl)quinazolin-2-yl]amino]-N-piperidin-4-yl-2,3-dihydro-1-benzofuran-4-carboxamide?
The canonical SMILES for 7-[[8-(4-fluoro-2-methoxyphenyl)quinazolin-2-yl]amino]-N-piperidin-4-yl-2,3-dihydro-1-benzofuran-4-carboxamide is COc1cc(F)ccc1-c1cccc2cnc(Nc3ccc(C(=O)NC4CCNCC4)c4c3OCC4)nc12.
What is the InChIKey of 7-[[8-(4-fluoro-2-methoxyphenyl)quinazolin-2-yl]amino]-N-piperidin-4-yl-2,3-dihydro-1-benzofuran-4-carboxamide?
The InChIKey is VDKXJVJPDUQDFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FN5O3/c1-37-25-15-18(30)5-6-20(25)21-4-2-3-17-16-32-29(35-26(17)21)34-24-8-7-23(22-11-14-38-27(22)24)28(36)33-19-9-12-31-13-10-19/h2-8,15-16,19,31H,9-14H2,1H3,(H,33,36)(H,32,34,35).
What are the key properties of 7-[[8-(4-fluoro-2-methoxyphenyl)quinazolin-2-yl]amino]-N-piperidin-4-yl-2,3-dihydro-1-benzofuran-4-carboxamide?
7-[[8-(4-fluoro-2-methoxyphenyl)quinazolin-2-yl]amino]-N-piperidin-4-yl-2,3-dihydro-1-benzofuran-4-carboxamide has a molecular weight of 513.57 g/mol, XLogP of 4.60, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[8-(4-fluoro-2-methoxyphenyl)quinazolin-2-yl]amino]-N-piperidin-4-yl-2,3-dihydro-1-benzofuran-4-carboxamide is sourced from PubChem (CID 122648840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).