N-[7-[(6-fluoroquinazolin-4-yl)amino]-5,6,7,8-tetrahydroquinolin-3-yl]-3-hydroxy-3-methylbutanamide

C22H24FN5O2 — CID 90446778

IUPACN-[7-[(6-fluoroquinazolin-4-yl)amino]-5,6,7,8-tetrahydroquinolin-3-yl]-3-hydroxy-3-methylbutanamide
SMILESCC(C)(O)CC(=O)Nc1cnc2c(c1)CCC(Nc1ncnc3ccc(F)cc13)C2
InChIInChI=1S/C22H24FN5O2/c1-22(2,30)10-20(29)27-16-7-13-3-5-15(9-19(13)24-11-16)28-21-17-8-14(23)4-6-18(17)25-12-26-21/h4,6-8,11-12,15,30H,3,5,9-10H2,1-2H3,(H,27,29)(H,25,26,28)
InChIKeyCHNZBUPTDJUTAB-UHFFFAOYSA-N
MW409.47 g/mol
LogP3.23
Rot. Bonds5

About N-[7-[(6-fluoroquinazolin-4-yl)amino]-5,6,7,8-tetrahydroquinolin-3-yl]-3-hydroxy-3-methylbutanamide

N-[7-[(6-fluoroquinazolin-4-yl)amino]-5,6,7,8-tetrahydroquinolin-3-yl]-3-hydroxy-3-methylbutanamide (PubChem CID 90446778) has the molecular formula C22H24FN5O2 and a molecular weight of 409.47 g/mol. Its IUPAC name is N-[7-[(6-fluoroquinazolin-4-yl)amino]-5,6,7,8-tetrahydroquinolin-3-yl]-3-hydroxy-3-methylbutanamide.

Molecular Properties

Compound NameN-[7-[(6-fluoroquinazolin-4-yl)amino]-5,6,7,8-tetrahydroquinolin-3-yl]-3-hydroxy-3-methylbutanamide
PubChem CID90446778
Molecular FormulaC22H24FN5O2
Molecular Weight409.47 g/mol
Exact Mass409.19
IUPAC NameN-[7-[(6-fluoroquinazolin-4-yl)amino]-5,6,7,8-tetrahydroquinolin-3-yl]-3-hydroxy-3-methylbutanamide
SMILESCC(C)(O)CC(=O)Nc1cnc2c(c1)CCC(Nc1ncnc3ccc(F)cc13)C2
InChIInChI=1S/C22H24FN5O2/c1-22(2,30)10-20(29)27-16-7-13-3-5-15(9-19(13)24-11-16)28-21-17-8-14(23)4-6-18(17)25-12-26-21/h4,6-8,11-12,15,30H,3,5,9-10H2,1-2H3,(H,27,29)(H,25,26,28)
InChIKeyCHNZBUPTDJUTAB-UHFFFAOYSA-N
XLogP3.23
TPSA100.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.47
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[7-[(6-fluoroquinazolin-4-yl)amino]-5,6,7,8-tetrahydroquinolin-3-yl]-3-hydroxy-3-methylbutanamide?
The IUPAC name of N-[7-[(6-fluoroquinazolin-4-yl)amino]-5,6,7,8-tetrahydroquinolin-3-yl]-3-hydroxy-3-methylbutanamide (CID 90446778) is N-[7-[(6-fluoroquinazolin-4-yl)amino]-5,6,7,8-tetrahydroquinolin-3-yl]-3-hydroxy-3-methylbutanamide.
What is the SMILES notation for N-[7-[(6-fluoroquinazolin-4-yl)amino]-5,6,7,8-tetrahydroquinolin-3-yl]-3-hydroxy-3-methylbutanamide?
The canonical SMILES for N-[7-[(6-fluoroquinazolin-4-yl)amino]-5,6,7,8-tetrahydroquinolin-3-yl]-3-hydroxy-3-methylbutanamide is CC(C)(O)CC(=O)Nc1cnc2c(c1)CCC(Nc1ncnc3ccc(F)cc13)C2.
What is the InChIKey of N-[7-[(6-fluoroquinazolin-4-yl)amino]-5,6,7,8-tetrahydroquinolin-3-yl]-3-hydroxy-3-methylbutanamide?
The InChIKey is CHNZBUPTDJUTAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN5O2/c1-22(2,30)10-20(29)27-16-7-13-3-5-15(9-19(13)24-11-16)28-21-17-8-14(23)4-6-18(17)25-12-26-21/h4,6-8,11-12,15,30H,3,5,9-10H2,1-2H3,(H,27,29)(H,25,26,28).
What are the key properties of N-[7-[(6-fluoroquinazolin-4-yl)amino]-5,6,7,8-tetrahydroquinolin-3-yl]-3-hydroxy-3-methylbutanamide?
N-[7-[(6-fluoroquinazolin-4-yl)amino]-5,6,7,8-tetrahydroquinolin-3-yl]-3-hydroxy-3-methylbutanamide has a molecular weight of 409.47 g/mol, XLogP of 3.23, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-[(6-fluoroquinazolin-4-yl)amino]-5,6,7,8-tetrahydroquinolin-3-yl]-3-hydroxy-3-methylbutanamide is sourced from PubChem (CID 90446778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).