[3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]phenyl]-piperidin-1-ylmethanone

C33H28ClFN4O2 — CID 71663680

IUPAC[3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]phenyl]-piperidin-1-ylmethanone
SMILESO=C(c1cccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)c1)N1CCCCC1
InChIInChI=1S/C33H28ClFN4O2/c34-29-19-27(11-13-31(29)41-20-22-6-4-9-26(35)16-22)38-32-28-18-24(10-12-30(28)36-21-37-32)23-7-5-8-25(17-23)33(40)39-14-2-1-3-15-39/h4-13,16-19,21H,1-3,14-15,20H2,(H,36,37,38)
InChIKeyHDROHFCRBDCONI-UHFFFAOYSA-N
MW567.06 g/mol
LogP8.04
Rot. Bonds7

About [3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]phenyl]-piperidin-1-ylmethanone

[3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]phenyl]-piperidin-1-ylmethanone (PubChem CID 71663680) has the molecular formula C33H28ClFN4O2 and a molecular weight of 567.06 g/mol. Its IUPAC name is [3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]phenyl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]phenyl]-piperidin-1-ylmethanone
PubChem CID71663680
Molecular FormulaC33H28ClFN4O2
Molecular Weight567.06 g/mol
Exact Mass566.19
IUPAC Name[3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]phenyl]-piperidin-1-ylmethanone
SMILESO=C(c1cccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)c1)N1CCCCC1
InChIInChI=1S/C33H28ClFN4O2/c34-29-19-27(11-13-31(29)41-20-22-6-4-9-26(35)16-22)38-32-28-18-24(10-12-30(28)36-21-37-32)23-7-5-8-25(17-23)33(40)39-14-2-1-3-15-39/h4-13,16-19,21H,1-3,14-15,20H2,(H,36,37,38)
InChIKeyHDROHFCRBDCONI-UHFFFAOYSA-N
XLogP8.04
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.06
LogP ≤ 58.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]phenyl]-piperidin-1-ylmethanone?
The IUPAC name of [3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]phenyl]-piperidin-1-ylmethanone (CID 71663680) is [3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]phenyl]-piperidin-1-ylmethanone.
What is the SMILES notation for [3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]phenyl]-piperidin-1-ylmethanone?
The canonical SMILES for [3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]phenyl]-piperidin-1-ylmethanone is O=C(c1cccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)c1)N1CCCCC1.
What is the InChIKey of [3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]phenyl]-piperidin-1-ylmethanone?
The InChIKey is HDROHFCRBDCONI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28ClFN4O2/c34-29-19-27(11-13-31(29)41-20-22-6-4-9-26(35)16-22)38-32-28-18-24(10-12-30(28)36-21-37-32)23-7-5-8-25(17-23)33(40)39-14-2-1-3-15-39/h4-13,16-19,21H,1-3,14-15,20H2,(H,36,37,38).
What are the key properties of [3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]phenyl]-piperidin-1-ylmethanone?
[3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]phenyl]-piperidin-1-ylmethanone has a molecular weight of 567.06 g/mol, XLogP of 8.04, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]phenyl]-piperidin-1-ylmethanone is sourced from PubChem (CID 71663680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).