1-[6-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-7-(3,5-dimethyl-2H-indazol-4-yl)-8-fluoroquinazolin-4-yl]-2,6-diazaspiro[3.3]heptan-2-yl]prop-2-en-1-one

C30H32ClFN8O — CID 164731449

IUPAC1-[6-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-7-(3,5-dimethyl-2H-indazol-4-yl)-8-fluoroquinazolin-4-yl]-2,6-diazaspiro[3.3]heptan-2-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC2(C1)CN(c1nc(N3CC(N(C)C)C3)nc3c(F)c(-c4c(C)ccc5n[nH]c(C)c45)c(Cl)cc13)C2
InChIInChI=1S/C30H32ClFN8O/c1-6-22(41)39-12-30(13-39)14-40(15-30)28-19-9-20(31)25(23-16(2)7-8-21-24(23)17(3)35-36-21)26(32)27(19)33-29(34-28)38-10-18(11-38)37(4)5/h6-9,18H,1,10-15H2,2-5H3,(H,35,36)
InChIKeyRVGLXZAZTHYELS-UHFFFAOYSA-N
MW575.09 g/mol
LogP4.17
Rot. Bonds5

About 1-[6-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-7-(3,5-dimethyl-2H-indazol-4-yl)-8-fluoroquinazolin-4-yl]-2,6-diazaspiro[3.3]heptan-2-yl]prop-2-en-1-one

1-[6-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-7-(3,5-dimethyl-2H-indazol-4-yl)-8-fluoroquinazolin-4-yl]-2,6-diazaspiro[3.3]heptan-2-yl]prop-2-en-1-one (PubChem CID 164731449) has the molecular formula C30H32ClFN8O and a molecular weight of 575.09 g/mol. Its IUPAC name is 1-[6-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-7-(3,5-dimethyl-2H-indazol-4-yl)-8-fluoroquinazolin-4-yl]-2,6-diazaspiro[3.3]heptan-2-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[6-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-7-(3,5-dimethyl-2H-indazol-4-yl)-8-fluoroquinazolin-4-yl]-2,6-diazaspiro[3.3]heptan-2-yl]prop-2-en-1-one
PubChem CID164731449
Molecular FormulaC30H32ClFN8O
Molecular Weight575.09 g/mol
Exact Mass574.24
IUPAC Name1-[6-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-7-(3,5-dimethyl-2H-indazol-4-yl)-8-fluoroquinazolin-4-yl]-2,6-diazaspiro[3.3]heptan-2-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC2(C1)CN(c1nc(N3CC(N(C)C)C3)nc3c(F)c(-c4c(C)ccc5n[nH]c(C)c45)c(Cl)cc13)C2
InChIInChI=1S/C30H32ClFN8O/c1-6-22(41)39-12-30(13-39)14-40(15-30)28-19-9-20(31)25(23-16(2)7-8-21-24(23)17(3)35-36-21)26(32)27(19)33-29(34-28)38-10-18(11-38)37(4)5/h6-9,18H,1,10-15H2,2-5H3,(H,35,36)
InChIKeyRVGLXZAZTHYELS-UHFFFAOYSA-N
XLogP4.17
TPSA84.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.09
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-7-(3,5-dimethyl-2H-indazol-4-yl)-8-fluoroquinazolin-4-yl]-2,6-diazaspiro[3.3]heptan-2-yl]prop-2-en-1-one?
The IUPAC name of 1-[6-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-7-(3,5-dimethyl-2H-indazol-4-yl)-8-fluoroquinazolin-4-yl]-2,6-diazaspiro[3.3]heptan-2-yl]prop-2-en-1-one (CID 164731449) is 1-[6-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-7-(3,5-dimethyl-2H-indazol-4-yl)-8-fluoroquinazolin-4-yl]-2,6-diazaspiro[3.3]heptan-2-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[6-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-7-(3,5-dimethyl-2H-indazol-4-yl)-8-fluoroquinazolin-4-yl]-2,6-diazaspiro[3.3]heptan-2-yl]prop-2-en-1-one?
The canonical SMILES for 1-[6-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-7-(3,5-dimethyl-2H-indazol-4-yl)-8-fluoroquinazolin-4-yl]-2,6-diazaspiro[3.3]heptan-2-yl]prop-2-en-1-one is C=CC(=O)N1CC2(C1)CN(c1nc(N3CC(N(C)C)C3)nc3c(F)c(-c4c(C)ccc5n[nH]c(C)c45)c(Cl)cc13)C2.
What is the InChIKey of 1-[6-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-7-(3,5-dimethyl-2H-indazol-4-yl)-8-fluoroquinazolin-4-yl]-2,6-diazaspiro[3.3]heptan-2-yl]prop-2-en-1-one?
The InChIKey is RVGLXZAZTHYELS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32ClFN8O/c1-6-22(41)39-12-30(13-39)14-40(15-30)28-19-9-20(31)25(23-16(2)7-8-21-24(23)17(3)35-36-21)26(32)27(19)33-29(34-28)38-10-18(11-38)37(4)5/h6-9,18H,1,10-15H2,2-5H3,(H,35,36).
What are the key properties of 1-[6-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-7-(3,5-dimethyl-2H-indazol-4-yl)-8-fluoroquinazolin-4-yl]-2,6-diazaspiro[3.3]heptan-2-yl]prop-2-en-1-one?
1-[6-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-7-(3,5-dimethyl-2H-indazol-4-yl)-8-fluoroquinazolin-4-yl]-2,6-diazaspiro[3.3]heptan-2-yl]prop-2-en-1-one has a molecular weight of 575.09 g/mol, XLogP of 4.17, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-7-(3,5-dimethyl-2H-indazol-4-yl)-8-fluoroquinazolin-4-yl]-2,6-diazaspiro[3.3]heptan-2-yl]prop-2-en-1-one is sourced from PubChem (CID 164731449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).