2-[3-[(4R)-1,4-dimethyl-4,5-dihydroazepin-3-yl]-5-[(6-methylquinazolin-2-yl)amino]phenoxy]acetic acid

C25H26N4O3 — CID 70889719

IUPAC2-[3-[(4R)-1,4-dimethyl-4,5-dihydroazepin-3-yl]-5-[(6-methylquinazolin-2-yl)amino]phenoxy]acetic acid
SMILESCc1ccc2nc(Nc3cc(OCC(=O)O)cc(C4=CN(C)C=CC[C@H]4C)c3)ncc2c1
InChIInChI=1S/C25H26N4O3/c1-16-6-7-23-19(9-16)13-26-25(28-23)27-20-10-18(11-21(12-20)32-15-24(30)31)22-14-29(3)8-4-5-17(22)2/h4,6-14,17H,5,15H2,1-3H3,(H,30,31)(H,26,27,28)/t17-/m1/s1
InChIKeyPJEZHYFPQNIREO-QGZVFWFLSA-N
MW430.51 g/mol
LogP4.97
Rot. Bonds6

About 2-[3-[(4R)-1,4-dimethyl-4,5-dihydroazepin-3-yl]-5-[(6-methylquinazolin-2-yl)amino]phenoxy]acetic acid

2-[3-[(4R)-1,4-dimethyl-4,5-dihydroazepin-3-yl]-5-[(6-methylquinazolin-2-yl)amino]phenoxy]acetic acid (PubChem CID 70889719) has the molecular formula C25H26N4O3 and a molecular weight of 430.51 g/mol. Its IUPAC name is 2-[3-[(4R)-1,4-dimethyl-4,5-dihydroazepin-3-yl]-5-[(6-methylquinazolin-2-yl)amino]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-[(4R)-1,4-dimethyl-4,5-dihydroazepin-3-yl]-5-[(6-methylquinazolin-2-yl)amino]phenoxy]acetic acid
PubChem CID70889719
Molecular FormulaC25H26N4O3
Molecular Weight430.51 g/mol
Exact Mass430.20
IUPAC Name2-[3-[(4R)-1,4-dimethyl-4,5-dihydroazepin-3-yl]-5-[(6-methylquinazolin-2-yl)amino]phenoxy]acetic acid
SMILESCc1ccc2nc(Nc3cc(OCC(=O)O)cc(C4=CN(C)C=CC[C@H]4C)c3)ncc2c1
InChIInChI=1S/C25H26N4O3/c1-16-6-7-23-19(9-16)13-26-25(28-23)27-20-10-18(11-21(12-20)32-15-24(30)31)22-14-29(3)8-4-5-17(22)2/h4,6-14,17H,5,15H2,1-3H3,(H,30,31)(H,26,27,28)/t17-/m1/s1
InChIKeyPJEZHYFPQNIREO-QGZVFWFLSA-N
XLogP4.97
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4R)-1,4-dimethyl-4,5-dihydroazepin-3-yl]-5-[(6-methylquinazolin-2-yl)amino]phenoxy]acetic acid?
The IUPAC name of 2-[3-[(4R)-1,4-dimethyl-4,5-dihydroazepin-3-yl]-5-[(6-methylquinazolin-2-yl)amino]phenoxy]acetic acid (CID 70889719) is 2-[3-[(4R)-1,4-dimethyl-4,5-dihydroazepin-3-yl]-5-[(6-methylquinazolin-2-yl)amino]phenoxy]acetic acid.
What is the SMILES notation for 2-[3-[(4R)-1,4-dimethyl-4,5-dihydroazepin-3-yl]-5-[(6-methylquinazolin-2-yl)amino]phenoxy]acetic acid?
The canonical SMILES for 2-[3-[(4R)-1,4-dimethyl-4,5-dihydroazepin-3-yl]-5-[(6-methylquinazolin-2-yl)amino]phenoxy]acetic acid is Cc1ccc2nc(Nc3cc(OCC(=O)O)cc(C4=CN(C)C=CC[C@H]4C)c3)ncc2c1.
What is the InChIKey of 2-[3-[(4R)-1,4-dimethyl-4,5-dihydroazepin-3-yl]-5-[(6-methylquinazolin-2-yl)amino]phenoxy]acetic acid?
The InChIKey is PJEZHYFPQNIREO-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H26N4O3/c1-16-6-7-23-19(9-16)13-26-25(28-23)27-20-10-18(11-21(12-20)32-15-24(30)31)22-14-29(3)8-4-5-17(22)2/h4,6-14,17H,5,15H2,1-3H3,(H,30,31)(H,26,27,28)/t17-/m1/s1.
What are the key properties of 2-[3-[(4R)-1,4-dimethyl-4,5-dihydroazepin-3-yl]-5-[(6-methylquinazolin-2-yl)amino]phenoxy]acetic acid?
2-[3-[(4R)-1,4-dimethyl-4,5-dihydroazepin-3-yl]-5-[(6-methylquinazolin-2-yl)amino]phenoxy]acetic acid has a molecular weight of 430.51 g/mol, XLogP of 4.97, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4R)-1,4-dimethyl-4,5-dihydroazepin-3-yl]-5-[(6-methylquinazolin-2-yl)amino]phenoxy]acetic acid is sourced from PubChem (CID 70889719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).