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

C31H34Cl2FN5O4 — CID 155267645

IUPAC1-[(1S,5R)-3-[4-(3,4-dichloro-2-fluoroanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-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)ncnc3cc1OCCCN1CCOCC1)C2
InChIInChI=1S/C31H34Cl2FN5O4/c1-2-28(40)39-19-4-5-20(39)15-21(14-19)43-27-16-22-25(17-26(27)42-11-3-8-38-9-12-41-13-10-38)35-18-36-31(22)37-24-7-6-23(32)29(33)30(24)34/h2,6-7,16-21H,1,3-5,8-15H2,(H,35,36,37)/t19-,20+,21?
InChIKeyJIIGTXVCRQPYQH-WCRBZPEASA-N
MW630.55 g/mol
LogP6.01
Rot. Bonds10

About 1-[(1S,5R)-3-[4-(3,4-dichloro-2-fluoroanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-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-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one (PubChem CID 155267645) has the molecular formula C31H34Cl2FN5O4 and a molecular weight of 630.55 g/mol. Its IUPAC name is 1-[(1S,5R)-3-[4-(3,4-dichloro-2-fluoroanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-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-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one
PubChem CID155267645
Molecular FormulaC31H34Cl2FN5O4
Molecular Weight630.55 g/mol
Exact Mass629.20
IUPAC Name1-[(1S,5R)-3-[4-(3,4-dichloro-2-fluoroanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-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)ncnc3cc1OCCCN1CCOCC1)C2
InChIInChI=1S/C31H34Cl2FN5O4/c1-2-28(40)39-19-4-5-20(39)15-21(14-19)43-27-16-22-25(17-26(27)42-11-3-8-38-9-12-41-13-10-38)35-18-36-31(22)37-24-7-6-23(32)29(33)30(24)34/h2,6-7,16-21H,1,3-5,8-15H2,(H,35,36,37)/t19-,20+,21?
InChIKeyJIIGTXVCRQPYQH-WCRBZPEASA-N
XLogP6.01
TPSA89.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.55
LogP ≤ 56.01
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)-3-[4-(3,4-dichloro-2-fluoroanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-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-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one (CID 155267645) is 1-[(1S,5R)-3-[4-(3,4-dichloro-2-fluoroanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-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-(3-morpholin-4-ylpropoxy)quinazolin-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-(3-morpholin-4-ylpropoxy)quinazolin-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)ncnc3cc1OCCCN1CCOCC1)C2.
What is the InChIKey of 1-[(1S,5R)-3-[4-(3,4-dichloro-2-fluoroanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one?
The InChIKey is JIIGTXVCRQPYQH-WCRBZPEASA-N. The full InChI is InChI=1S/C31H34Cl2FN5O4/c1-2-28(40)39-19-4-5-20(39)15-21(14-19)43-27-16-22-25(17-26(27)42-11-3-8-38-9-12-41-13-10-38)35-18-36-31(22)37-24-7-6-23(32)29(33)30(24)34/h2,6-7,16-21H,1,3-5,8-15H2,(H,35,36,37)/t19-,20+,21?.
What are the key properties of 1-[(1S,5R)-3-[4-(3,4-dichloro-2-fluoroanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-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-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one has a molecular weight of 630.55 g/mol, XLogP of 6.01, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,5R)-3-[4-(3,4-dichloro-2-fluoroanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one is sourced from PubChem (CID 155267645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).