[4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone

C26H27ClFN5O4 — CID 11364521

IUPAC[4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone
SMILESCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OC1CCN(C(=O)N2C[C@@H]3C[C@H]2CO3)CC1
InChIInChI=1S/C26H27ClFN5O4/c1-35-23-11-22-19(25(30-14-29-22)31-15-2-3-21(28)20(27)8-15)10-24(23)37-17-4-6-32(7-5-17)26(34)33-12-18-9-16(33)13-36-18/h2-3,8,10-11,14,16-18H,4-7,9,12-13H2,1H3,(H,29,30,31)/t16-,18-/m0/s1
InChIKeySVUDIFNZJPBCOX-WMZOPIPTSA-N
MW527.98 g/mol
LogP4.61
Rot. Bonds5

About [4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone

[4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone (PubChem CID 11364521) has the molecular formula C26H27ClFN5O4 and a molecular weight of 527.98 g/mol. Its IUPAC name is [4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone.

Molecular Properties

Compound Name[4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone
PubChem CID11364521
Molecular FormulaC26H27ClFN5O4
Molecular Weight527.98 g/mol
Exact Mass527.17
IUPAC Name[4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone
SMILESCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OC1CCN(C(=O)N2C[C@@H]3C[C@H]2CO3)CC1
InChIInChI=1S/C26H27ClFN5O4/c1-35-23-11-22-19(25(30-14-29-22)31-15-2-3-21(28)20(27)8-15)10-24(23)37-17-4-6-32(7-5-17)26(34)33-12-18-9-16(33)13-36-18/h2-3,8,10-11,14,16-18H,4-7,9,12-13H2,1H3,(H,29,30,31)/t16-,18-/m0/s1
InChIKeySVUDIFNZJPBCOX-WMZOPIPTSA-N
XLogP4.61
TPSA89.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.98
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone?
The IUPAC name of [4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone (CID 11364521) is [4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone.
What is the SMILES notation for [4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone?
The canonical SMILES for [4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone is COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OC1CCN(C(=O)N2C[C@@H]3C[C@H]2CO3)CC1.
What is the InChIKey of [4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone?
The InChIKey is SVUDIFNZJPBCOX-WMZOPIPTSA-N. The full InChI is InChI=1S/C26H27ClFN5O4/c1-35-23-11-22-19(25(30-14-29-22)31-15-2-3-21(28)20(27)8-15)10-24(23)37-17-4-6-32(7-5-17)26(34)33-12-18-9-16(33)13-36-18/h2-3,8,10-11,14,16-18H,4-7,9,12-13H2,1H3,(H,29,30,31)/t16-,18-/m0/s1.
What are the key properties of [4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone?
[4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone has a molecular weight of 527.98 g/mol, XLogP of 4.61, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone is sourced from PubChem (CID 11364521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).