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

C32H26ClFN4O3 — CID 71663506

IUPAC[3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]phenyl]-morpholin-4-ylmethanone
SMILESO=C(c1cccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)c1)N1CCOCC1
InChIInChI=1S/C32H26ClFN4O3/c33-28-18-26(8-10-30(28)41-19-21-3-1-6-25(34)15-21)37-31-27-17-23(7-9-29(27)35-20-36-31)22-4-2-5-24(16-22)32(39)38-11-13-40-14-12-38/h1-10,15-18,20H,11-14,19H2,(H,35,36,37)
InChIKeyQWDHUSLIJIIDRI-UHFFFAOYSA-N
MW569.04 g/mol
LogP6.88
Rot. Bonds7

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

[3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]phenyl]-morpholin-4-ylmethanone (PubChem CID 71663506) has the molecular formula C32H26ClFN4O3 and a molecular weight of 569.04 g/mol. Its IUPAC name is [3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]phenyl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]phenyl]-morpholin-4-ylmethanone
PubChem CID71663506
Molecular FormulaC32H26ClFN4O3
Molecular Weight569.04 g/mol
Exact Mass568.17
IUPAC Name[3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]phenyl]-morpholin-4-ylmethanone
SMILESO=C(c1cccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)c1)N1CCOCC1
InChIInChI=1S/C32H26ClFN4O3/c33-28-18-26(8-10-30(28)41-19-21-3-1-6-25(34)15-21)37-31-27-17-23(7-9-29(27)35-20-36-31)22-4-2-5-24(16-22)32(39)38-11-13-40-14-12-38/h1-10,15-18,20H,11-14,19H2,(H,35,36,37)
InChIKeyQWDHUSLIJIIDRI-UHFFFAOYSA-N
XLogP6.88
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.04
LogP ≤ 56.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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]-morpholin-4-ylmethanone?
The IUPAC name of [3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]phenyl]-morpholin-4-ylmethanone (CID 71663506) is [3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]phenyl]-morpholin-4-ylmethanone.
What is the SMILES notation for [3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]phenyl]-morpholin-4-ylmethanone?
The canonical SMILES for [3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]phenyl]-morpholin-4-ylmethanone is O=C(c1cccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)c1)N1CCOCC1.
What is the InChIKey of [3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]phenyl]-morpholin-4-ylmethanone?
The InChIKey is QWDHUSLIJIIDRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26ClFN4O3/c33-28-18-26(8-10-30(28)41-19-21-3-1-6-25(34)15-21)37-31-27-17-23(7-9-29(27)35-20-36-31)22-4-2-5-24(16-22)32(39)38-11-13-40-14-12-38/h1-10,15-18,20H,11-14,19H2,(H,35,36,37).
What are the key properties of [3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]phenyl]-morpholin-4-ylmethanone?
[3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]phenyl]-morpholin-4-ylmethanone has a molecular weight of 569.04 g/mol, XLogP of 6.88, 7 rotatable bonds, 1 hydrogen bond donors, and 6 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]-morpholin-4-ylmethanone is sourced from PubChem (CID 71663506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).