1-[(1S,5R)-6-[4-(3,4-dichloro-2-fluoroanilino)-7-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-6-yl]oxy-3-azatricyclo[3.1.1.01,5]heptan-3-yl]prop-2-en-1-one

C29H28Cl2FN5O3 — CID 155267041

IUPAC1-[(1S,5R)-6-[4-(3,4-dichloro-2-fluoroanilino)-7-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-6-yl]oxy-3-azatricyclo[3.1.1.01,5]heptan-3-yl]prop-2-en-1-one
SMILESC=CC(=O)N1C[C@@]23C[C@]2(C1)C3Oc1cc2c(Nc3ccc(Cl)c(Cl)c3F)ncnc2cc1OCC1CCCN1C
InChIInChI=1S/C29H28Cl2FN5O3/c1-3-23(38)37-13-28-12-29(28,14-37)27(28)40-22-9-17-20(10-21(22)39-11-16-5-4-8-36(16)2)33-15-34-26(17)35-19-7-6-18(30)24(31)25(19)32/h3,6-7,9-10,15-16,27H,1,4-5,8,11-14H2,2H3,(H,33,34,35)/t16?,27?,28-,29+
InChIKeyOEXQEYXHFYHBST-QZXWQPKLSA-N
MW584.48 g/mol
LogP5.46
Rot. Bonds8

About 1-[(1S,5R)-6-[4-(3,4-dichloro-2-fluoroanilino)-7-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-6-yl]oxy-3-azatricyclo[3.1.1.01,5]heptan-3-yl]prop-2-en-1-one

1-[(1S,5R)-6-[4-(3,4-dichloro-2-fluoroanilino)-7-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-6-yl]oxy-3-azatricyclo[3.1.1.01,5]heptan-3-yl]prop-2-en-1-one (PubChem CID 155267041) has the molecular formula C29H28Cl2FN5O3 and a molecular weight of 584.48 g/mol. Its IUPAC name is 1-[(1S,5R)-6-[4-(3,4-dichloro-2-fluoroanilino)-7-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-6-yl]oxy-3-azatricyclo[3.1.1.01,5]heptan-3-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(1S,5R)-6-[4-(3,4-dichloro-2-fluoroanilino)-7-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-6-yl]oxy-3-azatricyclo[3.1.1.01,5]heptan-3-yl]prop-2-en-1-one
PubChem CID155267041
Molecular FormulaC29H28Cl2FN5O3
Molecular Weight584.48 g/mol
Exact Mass583.16
IUPAC Name1-[(1S,5R)-6-[4-(3,4-dichloro-2-fluoroanilino)-7-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-6-yl]oxy-3-azatricyclo[3.1.1.01,5]heptan-3-yl]prop-2-en-1-one
SMILESC=CC(=O)N1C[C@@]23C[C@]2(C1)C3Oc1cc2c(Nc3ccc(Cl)c(Cl)c3F)ncnc2cc1OCC1CCCN1C
InChIInChI=1S/C29H28Cl2FN5O3/c1-3-23(38)37-13-28-12-29(28,14-37)27(28)40-22-9-17-20(10-21(22)39-11-16-5-4-8-36(16)2)33-15-34-26(17)35-19-7-6-18(30)24(31)25(19)32/h3,6-7,9-10,15-16,27H,1,4-5,8,11-14H2,2H3,(H,33,34,35)/t16?,27?,28-,29+
InChIKeyOEXQEYXHFYHBST-QZXWQPKLSA-N
XLogP5.46
TPSA79.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.48
LogP ≤ 55.46
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)-6-[4-(3,4-dichloro-2-fluoroanilino)-7-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-6-yl]oxy-3-azatricyclo[3.1.1.01,5]heptan-3-yl]prop-2-en-1-one?
The IUPAC name of 1-[(1S,5R)-6-[4-(3,4-dichloro-2-fluoroanilino)-7-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-6-yl]oxy-3-azatricyclo[3.1.1.01,5]heptan-3-yl]prop-2-en-1-one (CID 155267041) is 1-[(1S,5R)-6-[4-(3,4-dichloro-2-fluoroanilino)-7-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-6-yl]oxy-3-azatricyclo[3.1.1.01,5]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-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-6-yl]oxy-3-azatricyclo[3.1.1.01,5]heptan-3-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(1S,5R)-6-[4-(3,4-dichloro-2-fluoroanilino)-7-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-6-yl]oxy-3-azatricyclo[3.1.1.01,5]heptan-3-yl]prop-2-en-1-one is C=CC(=O)N1C[C@@]23C[C@]2(C1)C3Oc1cc2c(Nc3ccc(Cl)c(Cl)c3F)ncnc2cc1OCC1CCCN1C.
What is the InChIKey of 1-[(1S,5R)-6-[4-(3,4-dichloro-2-fluoroanilino)-7-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-6-yl]oxy-3-azatricyclo[3.1.1.01,5]heptan-3-yl]prop-2-en-1-one?
The InChIKey is OEXQEYXHFYHBST-QZXWQPKLSA-N. The full InChI is InChI=1S/C29H28Cl2FN5O3/c1-3-23(38)37-13-28-12-29(28,14-37)27(28)40-22-9-17-20(10-21(22)39-11-16-5-4-8-36(16)2)33-15-34-26(17)35-19-7-6-18(30)24(31)25(19)32/h3,6-7,9-10,15-16,27H,1,4-5,8,11-14H2,2H3,(H,33,34,35)/t16?,27?,28-,29+.
What are the key properties of 1-[(1S,5R)-6-[4-(3,4-dichloro-2-fluoroanilino)-7-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-6-yl]oxy-3-azatricyclo[3.1.1.01,5]heptan-3-yl]prop-2-en-1-one?
1-[(1S,5R)-6-[4-(3,4-dichloro-2-fluoroanilino)-7-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-6-yl]oxy-3-azatricyclo[3.1.1.01,5]heptan-3-yl]prop-2-en-1-one has a molecular weight of 584.48 g/mol, XLogP of 5.46, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,5R)-6-[4-(3,4-dichloro-2-fluoroanilino)-7-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-6-yl]oxy-3-azatricyclo[3.1.1.01,5]heptan-3-yl]prop-2-en-1-one is sourced from PubChem (CID 155267041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).