1-[6-fluoro-4-[7-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]quinazolin-2-yl]-N,N-dimethylmethanamine

C27H26FN7O — CID 57389984

IUPAC1-[6-fluoro-4-[7-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]quinazolin-2-yl]-N,N-dimethylmethanamine
SMILESCc1nc2ncc(-c3ccc4c(c3)CN(c3nc(CN(C)C)nc5ccc(F)cc35)CCO4)cc2[nH]1
InChIInChI=1S/C27H26FN7O/c1-16-30-23-11-18(13-29-26(23)31-16)17-4-7-24-19(10-17)14-35(8-9-36-24)27-21-12-20(28)5-6-22(21)32-25(33-27)15-34(2)3/h4-7,10-13H,8-9,14-15H2,1-3H3,(H,29,30,31)
InChIKeyHQUDATYDKRLNEF-UHFFFAOYSA-N
MW483.55 g/mol
LogP4.48
Rot. Bonds4

About 1-[6-fluoro-4-[7-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]quinazolin-2-yl]-N,N-dimethylmethanamine

1-[6-fluoro-4-[7-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]quinazolin-2-yl]-N,N-dimethylmethanamine (PubChem CID 57389984) has the molecular formula C27H26FN7O and a molecular weight of 483.55 g/mol. Its IUPAC name is 1-[6-fluoro-4-[7-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]quinazolin-2-yl]-N,N-dimethylmethanamine.

Molecular Properties

Compound Name1-[6-fluoro-4-[7-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]quinazolin-2-yl]-N,N-dimethylmethanamine
PubChem CID57389984
Molecular FormulaC27H26FN7O
Molecular Weight483.55 g/mol
Exact Mass483.22
IUPAC Name1-[6-fluoro-4-[7-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]quinazolin-2-yl]-N,N-dimethylmethanamine
SMILESCc1nc2ncc(-c3ccc4c(c3)CN(c3nc(CN(C)C)nc5ccc(F)cc35)CCO4)cc2[nH]1
InChIInChI=1S/C27H26FN7O/c1-16-30-23-11-18(13-29-26(23)31-16)17-4-7-24-19(10-17)14-35(8-9-36-24)27-21-12-20(28)5-6-22(21)32-25(33-27)15-34(2)3/h4-7,10-13H,8-9,14-15H2,1-3H3,(H,29,30,31)
InChIKeyHQUDATYDKRLNEF-UHFFFAOYSA-N
XLogP4.48
TPSA83.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.55
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[6-fluoro-4-[7-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]quinazolin-2-yl]-N,N-dimethylmethanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[6-fluoro-4-[7-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]quinazolin-2-yl]-N,N-dimethylmethanamine?
The IUPAC name of 1-[6-fluoro-4-[7-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]quinazolin-2-yl]-N,N-dimethylmethanamine (CID 57389984) is 1-[6-fluoro-4-[7-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]quinazolin-2-yl]-N,N-dimethylmethanamine.
What is the SMILES notation for 1-[6-fluoro-4-[7-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]quinazolin-2-yl]-N,N-dimethylmethanamine?
The canonical SMILES for 1-[6-fluoro-4-[7-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]quinazolin-2-yl]-N,N-dimethylmethanamine is Cc1nc2ncc(-c3ccc4c(c3)CN(c3nc(CN(C)C)nc5ccc(F)cc35)CCO4)cc2[nH]1.
What is the InChIKey of 1-[6-fluoro-4-[7-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]quinazolin-2-yl]-N,N-dimethylmethanamine?
The InChIKey is HQUDATYDKRLNEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN7O/c1-16-30-23-11-18(13-29-26(23)31-16)17-4-7-24-19(10-17)14-35(8-9-36-24)27-21-12-20(28)5-6-22(21)32-25(33-27)15-34(2)3/h4-7,10-13H,8-9,14-15H2,1-3H3,(H,29,30,31).
What are the key properties of 1-[6-fluoro-4-[7-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]quinazolin-2-yl]-N,N-dimethylmethanamine?
1-[6-fluoro-4-[7-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]quinazolin-2-yl]-N,N-dimethylmethanamine has a molecular weight of 483.55 g/mol, XLogP of 4.48, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-fluoro-4-[7-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]quinazolin-2-yl]-N,N-dimethylmethanamine is sourced from PubChem (CID 57389984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).