1-[(1S,5R)-3-[4-(3,4-dichloro-2-fluoroanilino)-7-(1-methylazetidin-3-yl)oxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one

C28H28Cl2FN5O3 — CID 146729967

IUPAC1-[(1S,5R)-3-[4-(3,4-dichloro-2-fluoroanilino)-7-(1-methylazetidin-3-yl)oxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one
SMILESC=CC(=O)N1[C@@H]2CC[C@H]1CC(Oc1cc3c(Nc4ccc(Cl)c(Cl)c4F)ncnc3cc1OC1CN(C)C1)C2
InChIInChI=1S/C28H28Cl2FN5O3/c1-3-25(37)36-15-4-5-16(36)9-17(8-15)38-23-10-19-22(11-24(23)39-18-12-35(2)13-18)32-14-33-28(19)34-21-7-6-20(29)26(30)27(21)31/h3,6-7,10-11,14-18H,1,4-5,8-9,12-13H2,2H3,(H,32,33,34)/t15-,16+,17?
InChIKeyRHFXISVXWSGDJS-SJPCQFCGSA-N
MW572.47 g/mol
LogP5.60
Rot. Bonds7

About 1-[(1S,5R)-3-[4-(3,4-dichloro-2-fluoroanilino)-7-(1-methylazetidin-3-yl)oxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one

1-[(1S,5R)-3-[4-(3,4-dichloro-2-fluoroanilino)-7-(1-methylazetidin-3-yl)oxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one (PubChem CID 146729967) has the molecular formula C28H28Cl2FN5O3 and a molecular weight of 572.47 g/mol. Its IUPAC name is 1-[(1S,5R)-3-[4-(3,4-dichloro-2-fluoroanilino)-7-(1-methylazetidin-3-yl)oxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(1S,5R)-3-[4-(3,4-dichloro-2-fluoroanilino)-7-(1-methylazetidin-3-yl)oxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one
PubChem CID146729967
Molecular FormulaC28H28Cl2FN5O3
Molecular Weight572.47 g/mol
Exact Mass571.16
IUPAC Name1-[(1S,5R)-3-[4-(3,4-dichloro-2-fluoroanilino)-7-(1-methylazetidin-3-yl)oxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one
SMILESC=CC(=O)N1[C@@H]2CC[C@H]1CC(Oc1cc3c(Nc4ccc(Cl)c(Cl)c4F)ncnc3cc1OC1CN(C)C1)C2
InChIInChI=1S/C28H28Cl2FN5O3/c1-3-25(37)36-15-4-5-16(36)9-17(8-15)38-23-10-19-22(11-24(23)39-18-12-35(2)13-18)32-14-33-28(19)34-21-7-6-20(29)26(30)27(21)31/h3,6-7,10-11,14-18H,1,4-5,8-9,12-13H2,2H3,(H,32,33,34)/t15-,16+,17?
InChIKeyRHFXISVXWSGDJS-SJPCQFCGSA-N
XLogP5.60
TPSA79.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.47
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,5R)-3-[4-(3,4-dichloro-2-fluoroanilino)-7-(1-methylazetidin-3-yl)oxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one?
The IUPAC name of 1-[(1S,5R)-3-[4-(3,4-dichloro-2-fluoroanilino)-7-(1-methylazetidin-3-yl)oxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one (CID 146729967) is 1-[(1S,5R)-3-[4-(3,4-dichloro-2-fluoroanilino)-7-(1-methylazetidin-3-yl)oxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(1S,5R)-3-[4-(3,4-dichloro-2-fluoroanilino)-7-(1-methylazetidin-3-yl)oxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(1S,5R)-3-[4-(3,4-dichloro-2-fluoroanilino)-7-(1-methylazetidin-3-yl)oxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one is C=CC(=O)N1[C@@H]2CC[C@H]1CC(Oc1cc3c(Nc4ccc(Cl)c(Cl)c4F)ncnc3cc1OC1CN(C)C1)C2.
What is the InChIKey of 1-[(1S,5R)-3-[4-(3,4-dichloro-2-fluoroanilino)-7-(1-methylazetidin-3-yl)oxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one?
The InChIKey is RHFXISVXWSGDJS-SJPCQFCGSA-N. The full InChI is InChI=1S/C28H28Cl2FN5O3/c1-3-25(37)36-15-4-5-16(36)9-17(8-15)38-23-10-19-22(11-24(23)39-18-12-35(2)13-18)32-14-33-28(19)34-21-7-6-20(29)26(30)27(21)31/h3,6-7,10-11,14-18H,1,4-5,8-9,12-13H2,2H3,(H,32,33,34)/t15-,16+,17?.
What are the key properties of 1-[(1S,5R)-3-[4-(3,4-dichloro-2-fluoroanilino)-7-(1-methylazetidin-3-yl)oxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one?
1-[(1S,5R)-3-[4-(3,4-dichloro-2-fluoroanilino)-7-(1-methylazetidin-3-yl)oxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one has a molecular weight of 572.47 g/mol, XLogP of 5.60, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,5R)-3-[4-(3,4-dichloro-2-fluoroanilino)-7-(1-methylazetidin-3-yl)oxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one is sourced from PubChem (CID 146729967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).