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

C28H27Cl2FN4O4 — CID 152931048

IUPAC1-[(1S,5R)-3-[4-(3,4-dichloro-2-fluoroanilino)-7-[(3S)-oxolan-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)ncnc3cc1O[C@H]1CCOC1)C2
InChIInChI=1S/C28H27Cl2FN4O4/c1-2-25(36)35-15-3-4-16(35)10-18(9-15)39-23-11-19-22(12-24(23)38-17-7-8-37-13-17)32-14-33-28(19)34-21-6-5-20(29)26(30)27(21)31/h2,5-6,11-12,14-18H,1,3-4,7-10,13H2,(H,32,33,34)/t15-,16+,17-,18?/m0/s1
InChIKeyUKYZCHOBFXOWHK-KTGAGVNESA-N
MW573.45 g/mol
LogP6.07
Rot. Bonds7

About 1-[(1S,5R)-3-[4-(3,4-dichloro-2-fluoroanilino)-7-[(3S)-oxolan-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-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one (PubChem CID 152931048) has the molecular formula C28H27Cl2FN4O4 and a molecular weight of 573.45 g/mol. Its IUPAC name is 1-[(1S,5R)-3-[4-(3,4-dichloro-2-fluoroanilino)-7-[(3S)-oxolan-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-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one
PubChem CID152931048
Molecular FormulaC28H27Cl2FN4O4
Molecular Weight573.45 g/mol
Exact Mass572.14
IUPAC Name1-[(1S,5R)-3-[4-(3,4-dichloro-2-fluoroanilino)-7-[(3S)-oxolan-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)ncnc3cc1O[C@H]1CCOC1)C2
InChIInChI=1S/C28H27Cl2FN4O4/c1-2-25(36)35-15-3-4-16(35)10-18(9-15)39-23-11-19-22(12-24(23)38-17-7-8-37-13-17)32-14-33-28(19)34-21-6-5-20(29)26(30)27(21)31/h2,5-6,11-12,14-18H,1,3-4,7-10,13H2,(H,32,33,34)/t15-,16+,17-,18?/m0/s1
InChIKeyUKYZCHOBFXOWHK-KTGAGVNESA-N
XLogP6.07
TPSA85.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.45
LogP ≤ 56.07
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-[(3S)-oxolan-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-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one (CID 152931048) is 1-[(1S,5R)-3-[4-(3,4-dichloro-2-fluoroanilino)-7-[(3S)-oxolan-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-[(3S)-oxolan-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-[(3S)-oxolan-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)ncnc3cc1O[C@H]1CCOC1)C2.
What is the InChIKey of 1-[(1S,5R)-3-[4-(3,4-dichloro-2-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one?
The InChIKey is UKYZCHOBFXOWHK-KTGAGVNESA-N. The full InChI is InChI=1S/C28H27Cl2FN4O4/c1-2-25(36)35-15-3-4-16(35)10-18(9-15)39-23-11-19-22(12-24(23)38-17-7-8-37-13-17)32-14-33-28(19)34-21-6-5-20(29)26(30)27(21)31/h2,5-6,11-12,14-18H,1,3-4,7-10,13H2,(H,32,33,34)/t15-,16+,17-,18?/m0/s1.
What are the key properties of 1-[(1S,5R)-3-[4-(3,4-dichloro-2-fluoroanilino)-7-[(3S)-oxolan-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-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one has a molecular weight of 573.45 g/mol, XLogP of 6.07, 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-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one is sourced from PubChem (CID 152931048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).