8-[2-[2-hydroxyethyl(methyl)amino]-4-pyridinyl]-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one

C22H18F3N3O4 — CID 139478595

IUPAC8-[2-[2-hydroxyethyl(methyl)amino]-4-pyridinyl]-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one
SMILESCN(CCO)c1cc(-c2ccc3c(c2)C(=O)Nc2cc(OC(F)(F)F)ccc2O3)ccn1
InChIInChI=1S/C22H18F3N3O4/c1-28(8-9-29)20-11-14(6-7-26-20)13-2-4-18-16(10-13)21(30)27-17-12-15(32-22(23,24)25)3-5-19(17)31-18/h2-7,10-12,29H,8-9H2,1H3,(H,27,30)
InChIKeyPVHCSIQOBGXMHY-UHFFFAOYSA-N
MW445.40 g/mol
LogP4.43
Rot. Bonds5

About 8-[2-[2-hydroxyethyl(methyl)amino]-4-pyridinyl]-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one

8-[2-[2-hydroxyethyl(methyl)amino]-4-pyridinyl]-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one (PubChem CID 139478595) has the molecular formula C22H18F3N3O4 and a molecular weight of 445.40 g/mol. Its IUPAC name is 8-[2-[2-hydroxyethyl(methyl)amino]-4-pyridinyl]-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one.

Molecular Properties

Compound Name8-[2-[2-hydroxyethyl(methyl)amino]-4-pyridinyl]-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one
PubChem CID139478595
Molecular FormulaC22H18F3N3O4
Molecular Weight445.40 g/mol
Exact Mass445.12
IUPAC Name8-[2-[2-hydroxyethyl(methyl)amino]-4-pyridinyl]-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one
SMILESCN(CCO)c1cc(-c2ccc3c(c2)C(=O)Nc2cc(OC(F)(F)F)ccc2O3)ccn1
InChIInChI=1S/C22H18F3N3O4/c1-28(8-9-29)20-11-14(6-7-26-20)13-2-4-18-16(10-13)21(30)27-17-12-15(32-22(23,24)25)3-5-19(17)31-18/h2-7,10-12,29H,8-9H2,1H3,(H,27,30)
InChIKeyPVHCSIQOBGXMHY-UHFFFAOYSA-N
XLogP4.43
TPSA83.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.40
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 8-[2-[2-hydroxyethyl(methyl)amino]-4-pyridinyl]-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one with MolForge

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Related Compounds

10-Fluoro-2-[(4-hydroxycyclohexyl)amino]-5-methylpyrido[4,3-b][1,4]benzoxazepin-6-one
CID 118352423
2-[(4-Hydroxycyclohexyl)amino]-5-methylpyrido[4,3-b][1,4]benzoxazepin-6-one
CID 118352429
7-Fluoro-2-[(4-hydroxycyclohexyl)amino]-5-methylpyrido[4,3-b][1,4]benzoxazepin-6-one
CID 124182258
7,10-Difluoro-2-[(4-hydroxycyclohexyl)amino]-5-methylpyrido[4,3-b][1,4]benzoxazepin-6-one
CID 124182259
5-(tert-Butyl)-3-(3-(2,3-difluoro-4-((2-(phenylamino)pyridin-4-yl)oxy)phenyl)ureido)-2-methoxy-N-(oxetan-3-yl)benzamide
CID 86273543
US11649218, Example NCGC00481504
CID 139467536
US11649218, Example NCGC00508975
CID 139478599
US11649218, Example NCGC00532289
CID 139478646
US11649218, Example NCGC00507975
CID 139478649
US11649218, Example NCGC00508972
CID 139478650
US11649218, Example NCGC00508973
CID 139478654
N-(2-hydroxyethyl)-4-methoxy-3-[[4-[[3-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]amino]benzamide
CID 164735178

Frequently Asked Questions

What is the IUPAC name of 8-[2-[2-hydroxyethyl(methyl)amino]-4-pyridinyl]-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one?
The IUPAC name of 8-[2-[2-hydroxyethyl(methyl)amino]-4-pyridinyl]-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one (CID 139478595) is 8-[2-[2-hydroxyethyl(methyl)amino]-4-pyridinyl]-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one.
What is the SMILES notation for 8-[2-[2-hydroxyethyl(methyl)amino]-4-pyridinyl]-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one?
The canonical SMILES for 8-[2-[2-hydroxyethyl(methyl)amino]-4-pyridinyl]-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one is CN(CCO)c1cc(-c2ccc3c(c2)C(=O)Nc2cc(OC(F)(F)F)ccc2O3)ccn1.
What is the InChIKey of 8-[2-[2-hydroxyethyl(methyl)amino]-4-pyridinyl]-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one?
The InChIKey is PVHCSIQOBGXMHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N3O4/c1-28(8-9-29)20-11-14(6-7-26-20)13-2-4-18-16(10-13)21(30)27-17-12-15(32-22(23,24)25)3-5-19(17)31-18/h2-7,10-12,29H,8-9H2,1H3,(H,27,30).
What are the key properties of 8-[2-[2-hydroxyethyl(methyl)amino]-4-pyridinyl]-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one?
8-[2-[2-hydroxyethyl(methyl)amino]-4-pyridinyl]-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one has a molecular weight of 445.40 g/mol, XLogP of 4.43, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-[2-hydroxyethyl(methyl)amino]-4-pyridinyl]-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one is sourced from PubChem (CID 139478595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).