2-[6-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-8-fluoroquinazolin-7-yl]-3-fluorophenol

C30H28ClF2N5O — CID 167400124

IUPAC2-[6-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-8-fluoroquinazolin-7-yl]-3-fluorophenol
SMILESCN(C)c1ccc(/C=C/c2nc(N3C[C@H]4CC[C@@H](C3)N4)c3cc(Cl)c(-c4c(O)cccc4F)c(F)c3n2)cc1
InChIInChI=1S/C30H28ClF2N5O/c1-37(2)20-11-6-17(7-12-20)8-13-25-35-29-21(30(36-25)38-15-18-9-10-19(16-38)34-18)14-22(31)26(28(29)33)27-23(32)4-3-5-24(27)39/h3-8,11-14,18-19,34,39H,9-10,15-16H2,1-2H3/b13-8+/t18-,19+
InChIKeyUPQVKKFOWJEVPU-GPNGTZDOSA-N
MW548.04 g/mol
LogP6.11
Rot. Bonds5

About 2-[6-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-8-fluoroquinazolin-7-yl]-3-fluorophenol

2-[6-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-8-fluoroquinazolin-7-yl]-3-fluorophenol (PubChem CID 167400124) has the molecular formula C30H28ClF2N5O and a molecular weight of 548.04 g/mol. Its IUPAC name is 2-[6-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-8-fluoroquinazolin-7-yl]-3-fluorophenol.

Molecular Properties

Compound Name2-[6-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-8-fluoroquinazolin-7-yl]-3-fluorophenol
PubChem CID167400124
Molecular FormulaC30H28ClF2N5O
Molecular Weight548.04 g/mol
Exact Mass547.20
IUPAC Name2-[6-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-8-fluoroquinazolin-7-yl]-3-fluorophenol
SMILESCN(C)c1ccc(/C=C/c2nc(N3C[C@H]4CC[C@@H](C3)N4)c3cc(Cl)c(-c4c(O)cccc4F)c(F)c3n2)cc1
InChIInChI=1S/C30H28ClF2N5O/c1-37(2)20-11-6-17(7-12-20)8-13-25-35-29-21(30(36-25)38-15-18-9-10-19(16-38)34-18)14-22(31)26(28(29)33)27-23(32)4-3-5-24(27)39/h3-8,11-14,18-19,34,39H,9-10,15-16H2,1-2H3/b13-8+/t18-,19+
InChIKeyUPQVKKFOWJEVPU-GPNGTZDOSA-N
XLogP6.11
TPSA64.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.04
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[6-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-8-fluoroquinazolin-7-yl]-3-fluorophenol?
The IUPAC name of 2-[6-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-8-fluoroquinazolin-7-yl]-3-fluorophenol (CID 167400124) is 2-[6-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-8-fluoroquinazolin-7-yl]-3-fluorophenol.
What is the SMILES notation for 2-[6-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-8-fluoroquinazolin-7-yl]-3-fluorophenol?
The canonical SMILES for 2-[6-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-8-fluoroquinazolin-7-yl]-3-fluorophenol is CN(C)c1ccc(/C=C/c2nc(N3C[C@H]4CC[C@@H](C3)N4)c3cc(Cl)c(-c4c(O)cccc4F)c(F)c3n2)cc1.
What is the InChIKey of 2-[6-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-8-fluoroquinazolin-7-yl]-3-fluorophenol?
The InChIKey is UPQVKKFOWJEVPU-GPNGTZDOSA-N. The full InChI is InChI=1S/C30H28ClF2N5O/c1-37(2)20-11-6-17(7-12-20)8-13-25-35-29-21(30(36-25)38-15-18-9-10-19(16-38)34-18)14-22(31)26(28(29)33)27-23(32)4-3-5-24(27)39/h3-8,11-14,18-19,34,39H,9-10,15-16H2,1-2H3/b13-8+/t18-,19+.
What are the key properties of 2-[6-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-8-fluoroquinazolin-7-yl]-3-fluorophenol?
2-[6-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-8-fluoroquinazolin-7-yl]-3-fluorophenol has a molecular weight of 548.04 g/mol, XLogP of 6.11, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-8-fluoroquinazolin-7-yl]-3-fluorophenol is sourced from PubChem (CID 167400124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).