N-[[6,6-dimethyl-4-[7-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-7,8-dihydro-5H-quinazolin-2-yl]methyl]-2,2,2-trifluoroethanamine

C29H32F3N7O — CID 59586529

IUPACN-[[6,6-dimethyl-4-[7-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-7,8-dihydro-5H-quinazolin-2-yl]methyl]-2,2,2-trifluoroethanamine
SMILESCc1nc2ncc(-c3ccc4c(c3)CN(c3nc(CNCC(F)(F)F)nc5c3CC(C)(C)CC5)CCO4)cc2[nH]1
InChIInChI=1S/C29H32F3N7O/c1-17-35-23-11-19(13-34-26(23)36-17)18-4-5-24-20(10-18)15-39(8-9-40-24)27-21-12-28(2,3)7-6-22(21)37-25(38-27)14-33-16-29(30,31)32/h4-5,10-11,13,33H,6-9,12,14-16H2,1-3H3,(H,34,35,36)
InChIKeySOOOWCHFFJYWAJ-UHFFFAOYSA-N
MW551.62 g/mol
LogP5.29
Rot. Bonds5

About N-[[6,6-dimethyl-4-[7-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-7,8-dihydro-5H-quinazolin-2-yl]methyl]-2,2,2-trifluoroethanamine

N-[[6,6-dimethyl-4-[7-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-7,8-dihydro-5H-quinazolin-2-yl]methyl]-2,2,2-trifluoroethanamine (PubChem CID 59586529) has the molecular formula C29H32F3N7O and a molecular weight of 551.62 g/mol. Its IUPAC name is N-[[6,6-dimethyl-4-[7-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-7,8-dihydro-5H-quinazolin-2-yl]methyl]-2,2,2-trifluoroethanamine.

Molecular Properties

Compound NameN-[[6,6-dimethyl-4-[7-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-7,8-dihydro-5H-quinazolin-2-yl]methyl]-2,2,2-trifluoroethanamine
PubChem CID59586529
Molecular FormulaC29H32F3N7O
Molecular Weight551.62 g/mol
Exact Mass551.26
IUPAC NameN-[[6,6-dimethyl-4-[7-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-7,8-dihydro-5H-quinazolin-2-yl]methyl]-2,2,2-trifluoroethanamine
SMILESCc1nc2ncc(-c3ccc4c(c3)CN(c3nc(CNCC(F)(F)F)nc5c3CC(C)(C)CC5)CCO4)cc2[nH]1
InChIInChI=1S/C29H32F3N7O/c1-17-35-23-11-19(13-34-26(23)36-17)18-4-5-24-20(10-18)15-39(8-9-40-24)27-21-12-28(2,3)7-6-22(21)37-25(38-27)14-33-16-29(30,31)32/h4-5,10-11,13,33H,6-9,12,14-16H2,1-3H3,(H,34,35,36)
InChIKeySOOOWCHFFJYWAJ-UHFFFAOYSA-N
XLogP5.29
TPSA91.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.62
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[[6,6-dimethyl-4-[7-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-7,8-dihydro-5H-quinazolin-2-yl]methyl]-2,2,2-trifluoroethanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[6,6-dimethyl-4-[7-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-7,8-dihydro-5H-quinazolin-2-yl]methyl]-2,2,2-trifluoroethanamine?
The IUPAC name of N-[[6,6-dimethyl-4-[7-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-7,8-dihydro-5H-quinazolin-2-yl]methyl]-2,2,2-trifluoroethanamine (CID 59586529) is N-[[6,6-dimethyl-4-[7-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-7,8-dihydro-5H-quinazolin-2-yl]methyl]-2,2,2-trifluoroethanamine.
What is the SMILES notation for N-[[6,6-dimethyl-4-[7-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-7,8-dihydro-5H-quinazolin-2-yl]methyl]-2,2,2-trifluoroethanamine?
The canonical SMILES for N-[[6,6-dimethyl-4-[7-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-7,8-dihydro-5H-quinazolin-2-yl]methyl]-2,2,2-trifluoroethanamine is Cc1nc2ncc(-c3ccc4c(c3)CN(c3nc(CNCC(F)(F)F)nc5c3CC(C)(C)CC5)CCO4)cc2[nH]1.
What is the InChIKey of N-[[6,6-dimethyl-4-[7-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-7,8-dihydro-5H-quinazolin-2-yl]methyl]-2,2,2-trifluoroethanamine?
The InChIKey is SOOOWCHFFJYWAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F3N7O/c1-17-35-23-11-19(13-34-26(23)36-17)18-4-5-24-20(10-18)15-39(8-9-40-24)27-21-12-28(2,3)7-6-22(21)37-25(38-27)14-33-16-29(30,31)32/h4-5,10-11,13,33H,6-9,12,14-16H2,1-3H3,(H,34,35,36).
What are the key properties of N-[[6,6-dimethyl-4-[7-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-7,8-dihydro-5H-quinazolin-2-yl]methyl]-2,2,2-trifluoroethanamine?
N-[[6,6-dimethyl-4-[7-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-7,8-dihydro-5H-quinazolin-2-yl]methyl]-2,2,2-trifluoroethanamine has a molecular weight of 551.62 g/mol, XLogP of 5.29, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6,6-dimethyl-4-[7-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-7,8-dihydro-5H-quinazolin-2-yl]methyl]-2,2,2-trifluoroethanamine is sourced from PubChem (CID 59586529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).