1-[(3R)-3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one

C22H20ClFN4O3 — CID 25126751

IUPAC1-[(3R)-3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC[C@@H](Oc2cc3c(Nc4ccc(F)c(Cl)c4)ncnc3cc2OC)C1
InChIInChI=1S/C22H20ClFN4O3/c1-3-21(29)28-7-6-14(11-28)31-20-9-15-18(10-19(20)30-2)25-12-26-22(15)27-13-4-5-17(24)16(23)8-13/h3-5,8-10,12,14H,1,6-7,11H2,2H3,(H,25,26,27)/t14-/m1/s1
InChIKeyRRYVMXZRMQEAHZ-CQSZACIVSA-N
MW442.88 g/mol
LogP4.34
Rot. Bonds6

About 1-[(3R)-3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one

1-[(3R)-3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 25126751) has the molecular formula C22H20ClFN4O3 and a molecular weight of 442.88 g/mol. Its IUPAC name is 1-[(3R)-3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(3R)-3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one
PubChem CID25126751
Molecular FormulaC22H20ClFN4O3
Molecular Weight442.88 g/mol
Exact Mass442.12
IUPAC Name1-[(3R)-3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC[C@@H](Oc2cc3c(Nc4ccc(F)c(Cl)c4)ncnc3cc2OC)C1
InChIInChI=1S/C22H20ClFN4O3/c1-3-21(29)28-7-6-14(11-28)31-20-9-15-18(10-19(20)30-2)25-12-26-22(15)27-13-4-5-17(24)16(23)8-13/h3-5,8-10,12,14H,1,6-7,11H2,2H3,(H,25,26,27)/t14-/m1/s1
InChIKeyRRYVMXZRMQEAHZ-CQSZACIVSA-N
XLogP4.34
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.88
LogP ≤ 54.34
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-[(3R)-3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(3R)-3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one (CID 25126751) is 1-[(3R)-3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(3R)-3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(3R)-3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC[C@@H](Oc2cc3c(Nc4ccc(F)c(Cl)c4)ncnc3cc2OC)C1.
What is the InChIKey of 1-[(3R)-3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is RRYVMXZRMQEAHZ-CQSZACIVSA-N. The full InChI is InChI=1S/C22H20ClFN4O3/c1-3-21(29)28-7-6-14(11-28)31-20-9-15-18(10-19(20)30-2)25-12-26-22(15)27-13-4-5-17(24)16(23)8-13/h3-5,8-10,12,14H,1,6-7,11H2,2H3,(H,25,26,27)/t14-/m1/s1.
What are the key properties of 1-[(3R)-3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one?
1-[(3R)-3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 442.88 g/mol, XLogP of 4.34, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 25126751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).