1-[(1S,5R)-6-[4-(3,4-dichloro-2-fluoroanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one

C30H32Cl2FN5O4 — CID 148794128

IUPAC1-[(1S,5R)-6-[4-(3,4-dichloro-2-fluoroanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one
SMILESC=CC(=O)N1C[C@H]2C[C@@H](C1)C2Oc1cc2c(Nc3ccc(Cl)c(Cl)c3F)ncnc2cc1OCCCN1CCOCC1
InChIInChI=1S/C30H32Cl2FN5O4/c1-2-26(39)38-15-18-12-19(16-38)29(18)42-25-13-20-23(14-24(25)41-9-3-6-37-7-10-40-11-8-37)34-17-35-30(20)36-22-5-4-21(31)27(32)28(22)33/h2,4-5,13-14,17-19,29H,1,3,6-12,15-16H2,(H,34,35,36)/t18-,19+,29?
InChIKeyOMTJPICOMSBWOS-LIUALLIOSA-N
MW616.52 g/mol
LogP5.33
Rot. Bonds10

About 1-[(1S,5R)-6-[4-(3,4-dichloro-2-fluoroanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one

1-[(1S,5R)-6-[4-(3,4-dichloro-2-fluoroanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one (PubChem CID 148794128) has the molecular formula C30H32Cl2FN5O4 and a molecular weight of 616.52 g/mol. Its IUPAC name is 1-[(1S,5R)-6-[4-(3,4-dichloro-2-fluoroanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(1S,5R)-6-[4-(3,4-dichloro-2-fluoroanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one
PubChem CID148794128
Molecular FormulaC30H32Cl2FN5O4
Molecular Weight616.52 g/mol
Exact Mass615.18
IUPAC Name1-[(1S,5R)-6-[4-(3,4-dichloro-2-fluoroanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one
SMILESC=CC(=O)N1C[C@H]2C[C@@H](C1)C2Oc1cc2c(Nc3ccc(Cl)c(Cl)c3F)ncnc2cc1OCCCN1CCOCC1
InChIInChI=1S/C30H32Cl2FN5O4/c1-2-26(39)38-15-18-12-19(16-38)29(18)42-25-13-20-23(14-24(25)41-9-3-6-37-7-10-40-11-8-37)34-17-35-30(20)36-22-5-4-21(31)27(32)28(22)33/h2,4-5,13-14,17-19,29H,1,3,6-12,15-16H2,(H,34,35,36)/t18-,19+,29?
InChIKeyOMTJPICOMSBWOS-LIUALLIOSA-N
XLogP5.33
TPSA89.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.52
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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)-6-[4-(3,4-dichloro-2-fluoroanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one?
The IUPAC name of 1-[(1S,5R)-6-[4-(3,4-dichloro-2-fluoroanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one (CID 148794128) is 1-[(1S,5R)-6-[4-(3,4-dichloro-2-fluoroanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(1S,5R)-6-[4-(3,4-dichloro-2-fluoroanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(1S,5R)-6-[4-(3,4-dichloro-2-fluoroanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one is C=CC(=O)N1C[C@H]2C[C@@H](C1)C2Oc1cc2c(Nc3ccc(Cl)c(Cl)c3F)ncnc2cc1OCCCN1CCOCC1.
What is the InChIKey of 1-[(1S,5R)-6-[4-(3,4-dichloro-2-fluoroanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one?
The InChIKey is OMTJPICOMSBWOS-LIUALLIOSA-N. The full InChI is InChI=1S/C30H32Cl2FN5O4/c1-2-26(39)38-15-18-12-19(16-38)29(18)42-25-13-20-23(14-24(25)41-9-3-6-37-7-10-40-11-8-37)34-17-35-30(20)36-22-5-4-21(31)27(32)28(22)33/h2,4-5,13-14,17-19,29H,1,3,6-12,15-16H2,(H,34,35,36)/t18-,19+,29?.
What are the key properties of 1-[(1S,5R)-6-[4-(3,4-dichloro-2-fluoroanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one?
1-[(1S,5R)-6-[4-(3,4-dichloro-2-fluoroanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one has a molecular weight of 616.52 g/mol, XLogP of 5.33, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,5R)-6-[4-(3,4-dichloro-2-fluoroanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one is sourced from PubChem (CID 148794128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).