(E)-3-[4-[4-chloro-3-(1,3-oxazol-5-yl)anilino]-7-methoxy-6-(1-prop-2-enoylpyrrolidin-3-yl)oxyquinazolin-3-ium-3-yl]-1-[3-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one

C48H42Cl3FN9O7+ — CID 155715960

IUPAC(E)-3-[4-[4-chloro-3-(1,3-oxazol-5-yl)anilino]-7-methoxy-6-(1-prop-2-enoylpyrrolidin-3-yl)oxyquinazolin-3-ium-3-yl]-1-[3-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(Oc2cc3c(Nc4ccc(Cl)c(-c5cnco5)c4)[n+](/C=C/C(=O)N4CCCC(Oc5cc6c(Nc7ccc(Cl)c(Cl)c7F)ncnc6cc5OC)C4)cnc3cc2OC)C1
InChIInChI=1S/C48H41Cl3FN9O7/c1-4-43(62)60-14-11-29(23-60)68-41-18-32-37(20-39(41)65-3)56-25-61(48(32)57-27-7-8-33(49)30(16-27)42-21-53-26-66-42)15-12-44(63)59-13-5-6-28(22-59)67-40-17-31-36(19-38(40)64-2)54-24-55-47(31)58-35-10-9-34(50)45(51)46(35)52/h4,7-10,12,15-21,24-26,28-29H,1,5-6,11,13-14,22-23H2,2-3H3,(H,54,55,58)/p+1/b15-12+
InChIKeyXYYMZJYYVVGVHD-NTCAYCPXSA-O
MW982.28 g/mol
LogP9.43
Rot. Bonds14

About (E)-3-[4-[4-chloro-3-(1,3-oxazol-5-yl)anilino]-7-methoxy-6-(1-prop-2-enoylpyrrolidin-3-yl)oxyquinazolin-3-ium-3-yl]-1-[3-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one

(E)-3-[4-[4-chloro-3-(1,3-oxazol-5-yl)anilino]-7-methoxy-6-(1-prop-2-enoylpyrrolidin-3-yl)oxyquinazolin-3-ium-3-yl]-1-[3-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one (PubChem CID 155715960) has the molecular formula C48H42Cl3FN9O7+ and a molecular weight of 982.28 g/mol. Its IUPAC name is (E)-3-[4-[4-chloro-3-(1,3-oxazol-5-yl)anilino]-7-methoxy-6-(1-prop-2-enoylpyrrolidin-3-yl)oxyquinazolin-3-ium-3-yl]-1-[3-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[4-[4-chloro-3-(1,3-oxazol-5-yl)anilino]-7-methoxy-6-(1-prop-2-enoylpyrrolidin-3-yl)oxyquinazolin-3-ium-3-yl]-1-[3-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
PubChem CID155715960
Molecular FormulaC48H42Cl3FN9O7+
Molecular Weight982.28 g/mol
Exact Mass980.23
IUPAC Name(E)-3-[4-[4-chloro-3-(1,3-oxazol-5-yl)anilino]-7-methoxy-6-(1-prop-2-enoylpyrrolidin-3-yl)oxyquinazolin-3-ium-3-yl]-1-[3-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(Oc2cc3c(Nc4ccc(Cl)c(-c5cnco5)c4)[n+](/C=C/C(=O)N4CCCC(Oc5cc6c(Nc7ccc(Cl)c(Cl)c7F)ncnc6cc5OC)C4)cnc3cc2OC)C1
InChIInChI=1S/C48H41Cl3FN9O7/c1-4-43(62)60-14-11-29(23-60)68-41-18-32-37(20-39(41)65-3)56-25-61(48(32)57-27-7-8-33(49)30(16-27)42-21-53-26-66-42)15-12-44(63)59-13-5-6-28(22-59)67-40-17-31-36(19-38(40)64-2)54-24-55-47(31)58-35-10-9-34(50)45(51)46(35)52/h4,7-10,12,15-21,24-26,28-29H,1,5-6,11,13-14,22-23H2,2-3H3,(H,54,55,58)/p+1/b15-12+
InChIKeyXYYMZJYYVVGVHD-NTCAYCPXSA-O
XLogP9.43
TPSA170.18 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500982.28
LogP ≤ 59.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (E)-3-[4-[4-chloro-3-(1,3-oxazol-5-yl)anilino]-7-methoxy-6-(1-prop-2-enoylpyrrolidin-3-yl)oxyquinazolin-3-ium-3-yl]-1-[3-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one with MolForge

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Related Compounds

[2-[[4-(3,4-Dichloroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]morpholin-4-yl]-(2,5-difluorophenyl)methanone
CID 57802682
(2-Chloro-3-pyridinyl)-[2-[[4-(3,4-dichloroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]morpholin-4-yl]methanone
CID 57802694
(4-Butylphenyl)-[2-[[4-(3,4-dichloroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]morpholin-4-yl]methanone
CID 57802710
[2-[[4-(3,4-Dichloroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]morpholin-4-yl]-(2,3,6-trifluorophenyl)methanone
CID 57802765
(6-Chloro-3-pyridinyl)-[2-[[4-(3,4-dichloroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]morpholin-4-yl]methanone
CID 58013810
2-[[4-(3,4-Dichloroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]-4-phenacylmorpholin-3-one
CID 134150363
US11365189, Ex. No. 49
CID 155242963
US11365189, Ex. No. 51
CID 155242965
US11365189, Ex. No. 27
CID 155243063
US11365189, Ex. No. 29
CID 155243065
US11365189, Ex. No. 47
CID 155243074
US11365189, Ex. No. 22
CID 155243082

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[4-chloro-3-(1,3-oxazol-5-yl)anilino]-7-methoxy-6-(1-prop-2-enoylpyrrolidin-3-yl)oxyquinazolin-3-ium-3-yl]-1-[3-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-[4-[4-chloro-3-(1,3-oxazol-5-yl)anilino]-7-methoxy-6-(1-prop-2-enoylpyrrolidin-3-yl)oxyquinazolin-3-ium-3-yl]-1-[3-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one (CID 155715960) is (E)-3-[4-[4-chloro-3-(1,3-oxazol-5-yl)anilino]-7-methoxy-6-(1-prop-2-enoylpyrrolidin-3-yl)oxyquinazolin-3-ium-3-yl]-1-[3-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-[4-[4-chloro-3-(1,3-oxazol-5-yl)anilino]-7-methoxy-6-(1-prop-2-enoylpyrrolidin-3-yl)oxyquinazolin-3-ium-3-yl]-1-[3-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-[4-[4-chloro-3-(1,3-oxazol-5-yl)anilino]-7-methoxy-6-(1-prop-2-enoylpyrrolidin-3-yl)oxyquinazolin-3-ium-3-yl]-1-[3-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(Oc2cc3c(Nc4ccc(Cl)c(-c5cnco5)c4)[n+](/C=C/C(=O)N4CCCC(Oc5cc6c(Nc7ccc(Cl)c(Cl)c7F)ncnc6cc5OC)C4)cnc3cc2OC)C1.
What is the InChIKey of (E)-3-[4-[4-chloro-3-(1,3-oxazol-5-yl)anilino]-7-methoxy-6-(1-prop-2-enoylpyrrolidin-3-yl)oxyquinazolin-3-ium-3-yl]-1-[3-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one?
The InChIKey is XYYMZJYYVVGVHD-NTCAYCPXSA-O. The full InChI is InChI=1S/C48H41Cl3FN9O7/c1-4-43(62)60-14-11-29(23-60)68-41-18-32-37(20-39(41)65-3)56-25-61(48(32)57-27-7-8-33(49)30(16-27)42-21-53-26-66-42)15-12-44(63)59-13-5-6-28(22-59)67-40-17-31-36(19-38(40)64-2)54-24-55-47(31)58-35-10-9-34(50)45(51)46(35)52/h4,7-10,12,15-21,24-26,28-29H,1,5-6,11,13-14,22-23H2,2-3H3,(H,54,55,58)/p+1/b15-12+.
What are the key properties of (E)-3-[4-[4-chloro-3-(1,3-oxazol-5-yl)anilino]-7-methoxy-6-(1-prop-2-enoylpyrrolidin-3-yl)oxyquinazolin-3-ium-3-yl]-1-[3-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one?
(E)-3-[4-[4-chloro-3-(1,3-oxazol-5-yl)anilino]-7-methoxy-6-(1-prop-2-enoylpyrrolidin-3-yl)oxyquinazolin-3-ium-3-yl]-1-[3-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one has a molecular weight of 982.28 g/mol, XLogP of 9.43, 14 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[4-chloro-3-(1,3-oxazol-5-yl)anilino]-7-methoxy-6-(1-prop-2-enoylpyrrolidin-3-yl)oxyquinazolin-3-ium-3-yl]-1-[3-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 155715960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).