1-[3-[7-methoxy-4-[3-(1,3-oxazol-5-yl)anilino]quinazolin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one

C25H23N5O4 — CID 155242963

IUPAC1-[3-[7-methoxy-4-[3-(1,3-oxazol-5-yl)anilino]quinazolin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(Oc2cc3c(Nc4cccc(-c5cnco5)c4)ncnc3cc2OC)C1
InChIInChI=1S/C25H23N5O4/c1-3-24(31)30-8-7-18(13-30)34-22-10-19-20(11-21(22)32-2)27-14-28-25(19)29-17-6-4-5-16(9-17)23-12-26-15-33-23/h3-6,9-12,14-15,18H,1,7-8,13H2,2H3,(H,27,28,29)
InChIKeyBAKVORHGXRCQBT-UHFFFAOYSA-N
MW457.49 g/mol
LogP4.20
Rot. Bonds7

About 1-[3-[7-methoxy-4-[3-(1,3-oxazol-5-yl)anilino]quinazolin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one

1-[3-[7-methoxy-4-[3-(1,3-oxazol-5-yl)anilino]quinazolin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 155242963) has the molecular formula C25H23N5O4 and a molecular weight of 457.49 g/mol. Its IUPAC name is 1-[3-[7-methoxy-4-[3-(1,3-oxazol-5-yl)anilino]quinazolin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-[7-methoxy-4-[3-(1,3-oxazol-5-yl)anilino]quinazolin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one
PubChem CID155242963
Molecular FormulaC25H23N5O4
Molecular Weight457.49 g/mol
Exact Mass457.18
IUPAC Name1-[3-[7-methoxy-4-[3-(1,3-oxazol-5-yl)anilino]quinazolin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(Oc2cc3c(Nc4cccc(-c5cnco5)c4)ncnc3cc2OC)C1
InChIInChI=1S/C25H23N5O4/c1-3-24(31)30-8-7-18(13-30)34-22-10-19-20(11-21(22)32-2)27-14-28-25(19)29-17-6-4-5-16(9-17)23-12-26-15-33-23/h3-6,9-12,14-15,18H,1,7-8,13H2,2H3,(H,27,28,29)
InChIKeyBAKVORHGXRCQBT-UHFFFAOYSA-N
XLogP4.20
TPSA102.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.49
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-[3-[7-methoxy-4-[3-(1,3-oxazol-5-yl)anilino]quinazolin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[3-[7-methoxy-4-[3-(1,3-oxazol-5-yl)anilino]quinazolin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one (CID 155242963) is 1-[3-[7-methoxy-4-[3-(1,3-oxazol-5-yl)anilino]quinazolin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[3-[7-methoxy-4-[3-(1,3-oxazol-5-yl)anilino]quinazolin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[3-[7-methoxy-4-[3-(1,3-oxazol-5-yl)anilino]quinazolin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(Oc2cc3c(Nc4cccc(-c5cnco5)c4)ncnc3cc2OC)C1.
What is the InChIKey of 1-[3-[7-methoxy-4-[3-(1,3-oxazol-5-yl)anilino]quinazolin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is BAKVORHGXRCQBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O4/c1-3-24(31)30-8-7-18(13-30)34-22-10-19-20(11-21(22)32-2)27-14-28-25(19)29-17-6-4-5-16(9-17)23-12-26-15-33-23/h3-6,9-12,14-15,18H,1,7-8,13H2,2H3,(H,27,28,29).
What are the key properties of 1-[3-[7-methoxy-4-[3-(1,3-oxazol-5-yl)anilino]quinazolin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one?
1-[3-[7-methoxy-4-[3-(1,3-oxazol-5-yl)anilino]quinazolin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 457.49 g/mol, XLogP of 4.20, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[7-methoxy-4-[3-(1,3-oxazol-5-yl)anilino]quinazolin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 155242963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).