8-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-4-(2-hydroxyethylamino)quinazolin-7-yl]-9H-benzo[7]annulen-6-ol

C26H27ClFN5O2 — CID 170094474

IUPAC8-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-4-(2-hydroxyethylamino)quinazolin-7-yl]-9H-benzo[7]annulen-6-ol
SMILESCN(C)C1CN(c2nc(NCCO)c3cc(Cl)c(C4=CC(O)=Cc5ccccc5C4)c(F)c3n2)C1
InChIInChI=1S/C26H27ClFN5O2/c1-32(2)18-13-33(14-18)26-30-24-20(25(31-26)29-7-8-34)12-21(27)22(23(24)28)17-9-15-5-3-4-6-16(15)10-19(35)11-17/h3-6,10-12,18,34-35H,7-9,13-14H2,1-2H3,(H,29,30,31)
InChIKeyVFHGRCANAOOGBH-UHFFFAOYSA-N
MW495.99 g/mol
LogP4.12
Rot. Bonds6

About 8-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-4-(2-hydroxyethylamino)quinazolin-7-yl]-9H-benzo[7]annulen-6-ol

8-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-4-(2-hydroxyethylamino)quinazolin-7-yl]-9H-benzo[7]annulen-6-ol (PubChem CID 170094474) has the molecular formula C26H27ClFN5O2 and a molecular weight of 495.99 g/mol. Its IUPAC name is 8-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-4-(2-hydroxyethylamino)quinazolin-7-yl]-9H-benzo[7]annulen-6-ol.

Molecular Properties

Compound Name8-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-4-(2-hydroxyethylamino)quinazolin-7-yl]-9H-benzo[7]annulen-6-ol
PubChem CID170094474
Molecular FormulaC26H27ClFN5O2
Molecular Weight495.99 g/mol
Exact Mass495.18
IUPAC Name8-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-4-(2-hydroxyethylamino)quinazolin-7-yl]-9H-benzo[7]annulen-6-ol
SMILESCN(C)C1CN(c2nc(NCCO)c3cc(Cl)c(C4=CC(O)=Cc5ccccc5C4)c(F)c3n2)C1
InChIInChI=1S/C26H27ClFN5O2/c1-32(2)18-13-33(14-18)26-30-24-20(25(31-26)29-7-8-34)12-21(27)22(23(24)28)17-9-15-5-3-4-6-16(15)10-19(35)11-17/h3-6,10-12,18,34-35H,7-9,13-14H2,1-2H3,(H,29,30,31)
InChIKeyVFHGRCANAOOGBH-UHFFFAOYSA-N
XLogP4.12
TPSA84.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.99
LogP ≤ 54.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-4-(2-hydroxyethylamino)quinazolin-7-yl]-9H-benzo[7]annulen-6-ol?
The IUPAC name of 8-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-4-(2-hydroxyethylamino)quinazolin-7-yl]-9H-benzo[7]annulen-6-ol (CID 170094474) is 8-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-4-(2-hydroxyethylamino)quinazolin-7-yl]-9H-benzo[7]annulen-6-ol.
What is the SMILES notation for 8-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-4-(2-hydroxyethylamino)quinazolin-7-yl]-9H-benzo[7]annulen-6-ol?
The canonical SMILES for 8-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-4-(2-hydroxyethylamino)quinazolin-7-yl]-9H-benzo[7]annulen-6-ol is CN(C)C1CN(c2nc(NCCO)c3cc(Cl)c(C4=CC(O)=Cc5ccccc5C4)c(F)c3n2)C1.
What is the InChIKey of 8-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-4-(2-hydroxyethylamino)quinazolin-7-yl]-9H-benzo[7]annulen-6-ol?
The InChIKey is VFHGRCANAOOGBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClFN5O2/c1-32(2)18-13-33(14-18)26-30-24-20(25(31-26)29-7-8-34)12-21(27)22(23(24)28)17-9-15-5-3-4-6-16(15)10-19(35)11-17/h3-6,10-12,18,34-35H,7-9,13-14H2,1-2H3,(H,29,30,31).
What are the key properties of 8-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-4-(2-hydroxyethylamino)quinazolin-7-yl]-9H-benzo[7]annulen-6-ol?
8-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-4-(2-hydroxyethylamino)quinazolin-7-yl]-9H-benzo[7]annulen-6-ol has a molecular weight of 495.99 g/mol, XLogP of 4.12, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-4-(2-hydroxyethylamino)quinazolin-7-yl]-9H-benzo[7]annulen-6-ol is sourced from PubChem (CID 170094474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).