1-[(3S)-3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one

C28H24ClFN4O3 — CID 25127065

IUPAC1-[(3S)-3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC[C@H](Oc2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)C1
InChIInChI=1S/C28H24ClFN4O3/c1-2-27(35)34-11-10-22(15-34)37-21-7-8-25-23(14-21)28(32-17-31-25)33-20-6-9-26(24(29)13-20)36-16-18-4-3-5-19(30)12-18/h2-9,12-14,17,22H,1,10-11,15-16H2,(H,31,32,33)/t22-/m0/s1
InChIKeyVBQOKKHDJKYLNC-QFIPXVFZSA-N
MW518.98 g/mol
LogP5.91
Rot. Bonds8

About 1-[(3S)-3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one

1-[(3S)-3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 25127065) has the molecular formula C28H24ClFN4O3 and a molecular weight of 518.98 g/mol. Its IUPAC name is 1-[(3S)-3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(3S)-3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one
PubChem CID25127065
Molecular FormulaC28H24ClFN4O3
Molecular Weight518.98 g/mol
Exact Mass518.15
IUPAC Name1-[(3S)-3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC[C@H](Oc2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)C1
InChIInChI=1S/C28H24ClFN4O3/c1-2-27(35)34-11-10-22(15-34)37-21-7-8-25-23(14-21)28(32-17-31-25)33-20-6-9-26(24(29)13-20)36-16-18-4-3-5-19(30)12-18/h2-9,12-14,17,22H,1,10-11,15-16H2,(H,31,32,33)/t22-/m0/s1
InChIKeyVBQOKKHDJKYLNC-QFIPXVFZSA-N
XLogP5.91
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.98
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(3S)-3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one (CID 25127065) is 1-[(3S)-3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(3S)-3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(3S)-3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC[C@H](Oc2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)C1.
What is the InChIKey of 1-[(3S)-3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is VBQOKKHDJKYLNC-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H24ClFN4O3/c1-2-27(35)34-11-10-22(15-34)37-21-7-8-25-23(14-21)28(32-17-31-25)33-20-6-9-26(24(29)13-20)36-16-18-4-3-5-19(30)12-18/h2-9,12-14,17,22H,1,10-11,15-16H2,(H,31,32,33)/t22-/m0/s1.
What are the key properties of 1-[(3S)-3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one?
1-[(3S)-3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 518.98 g/mol, XLogP of 5.91, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 25127065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).