N-(3-bromophenyl)-9-methoxy-8-[(1-methylpiperidin-3-yl)methoxy]-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine

C25H28BrN5O3 — CID 154264532

IUPACN-(3-bromophenyl)-9-methoxy-8-[(1-methylpiperidin-3-yl)methoxy]-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine
SMILESCOc1cc2c(cc1OCC1CCCN(C)C1)CNc1c(Nc3cccc(Br)c3)ncnc1O2
InChIInChI=1S/C25H28BrN5O3/c1-31-8-4-5-16(13-31)14-33-22-9-17-12-27-23-24(30-19-7-3-6-18(26)10-19)28-15-29-25(23)34-20(17)11-21(22)32-2/h3,6-7,9-11,15-16,27H,4-5,8,12-14H2,1-2H3,(H,28,29,30)
InChIKeyPGXUXAZQXHAIOW-UHFFFAOYSA-N
MW526.44 g/mol
LogP5.43
Rot. Bonds6

About N-(3-bromophenyl)-9-methoxy-8-[(1-methylpiperidin-3-yl)methoxy]-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine

N-(3-bromophenyl)-9-methoxy-8-[(1-methylpiperidin-3-yl)methoxy]-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine (PubChem CID 154264532) has the molecular formula C25H28BrN5O3 and a molecular weight of 526.44 g/mol. Its IUPAC name is N-(3-bromophenyl)-9-methoxy-8-[(1-methylpiperidin-3-yl)methoxy]-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine.

Molecular Properties

Compound NameN-(3-bromophenyl)-9-methoxy-8-[(1-methylpiperidin-3-yl)methoxy]-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine
PubChem CID154264532
Molecular FormulaC25H28BrN5O3
Molecular Weight526.44 g/mol
Exact Mass525.14
IUPAC NameN-(3-bromophenyl)-9-methoxy-8-[(1-methylpiperidin-3-yl)methoxy]-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine
SMILESCOc1cc2c(cc1OCC1CCCN(C)C1)CNc1c(Nc3cccc(Br)c3)ncnc1O2
InChIInChI=1S/C25H28BrN5O3/c1-31-8-4-5-16(13-31)14-33-22-9-17-12-27-23-24(30-19-7-3-6-18(26)10-19)28-15-29-25(23)34-20(17)11-21(22)32-2/h3,6-7,9-11,15-16,27H,4-5,8,12-14H2,1-2H3,(H,28,29,30)
InChIKeyPGXUXAZQXHAIOW-UHFFFAOYSA-N
XLogP5.43
TPSA80.77 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.44
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-(3-bromophenyl)-8-(3-morpholin-4-ylpropoxy)-9-propan-2-yloxy-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine
CID 11215240
N-(3-bromophenyl)-8,9-dimethoxy-5,6-dihydropyrimido[4,5-b][1,4]benzothiazepin-4-amine
CID 11619195
N-(3-chloro-4-fluorophenyl)-9-methoxy-8-[2-(triazol-1-yl)ethoxy]-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine
CID 142993705
N-(2-chloro-5-methylphenyl)-9-methoxy-8-(3-morpholin-4-ylpropoxy)-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine
CID 142993628
N-(4-bromo-2-fluorocyclohexa-1,5-dien-1-yl)-8-methoxy-9-(2-morpholin-4-ylethoxy)-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine
CID 142993674
4-methoxy-3-[(1-methylpiperidin-3-yl)methoxy]aniline
CID 57021873
N-(2-bromo-5-methoxyphenyl)-5-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-amine
CID 22140784
8-[(1-methylpiperidin-3-yl)methoxy]-1,2,3,4-tetrahydroquinoline
CID 115075706
N-[3-bromo-4-(2-fluorophenoxy)phenyl]-6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-amine
CID 166515235
N-(3-bromophenyl)-5-(1-methylpiperidin-4-yl)oxy-7-phenylmethoxyquinazolin-4-amine
CID 68885074
3-[4-[[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]amino]phenoxy]benzamide
CID 166515151
5-[(1-methylpiperidin-3-yl)methoxy]-1,2,3,4-tetrahydroquinoline
CID 115075173

Frequently Asked Questions

What is the IUPAC name of N-(3-bromophenyl)-9-methoxy-8-[(1-methylpiperidin-3-yl)methoxy]-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine?
The IUPAC name of N-(3-bromophenyl)-9-methoxy-8-[(1-methylpiperidin-3-yl)methoxy]-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine (CID 154264532) is N-(3-bromophenyl)-9-methoxy-8-[(1-methylpiperidin-3-yl)methoxy]-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine.
What is the SMILES notation for N-(3-bromophenyl)-9-methoxy-8-[(1-methylpiperidin-3-yl)methoxy]-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine?
The canonical SMILES for N-(3-bromophenyl)-9-methoxy-8-[(1-methylpiperidin-3-yl)methoxy]-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine is COc1cc2c(cc1OCC1CCCN(C)C1)CNc1c(Nc3cccc(Br)c3)ncnc1O2.
What is the InChIKey of N-(3-bromophenyl)-9-methoxy-8-[(1-methylpiperidin-3-yl)methoxy]-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine?
The InChIKey is PGXUXAZQXHAIOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28BrN5O3/c1-31-8-4-5-16(13-31)14-33-22-9-17-12-27-23-24(30-19-7-3-6-18(26)10-19)28-15-29-25(23)34-20(17)11-21(22)32-2/h3,6-7,9-11,15-16,27H,4-5,8,12-14H2,1-2H3,(H,28,29,30).
What are the key properties of N-(3-bromophenyl)-9-methoxy-8-[(1-methylpiperidin-3-yl)methoxy]-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine?
N-(3-bromophenyl)-9-methoxy-8-[(1-methylpiperidin-3-yl)methoxy]-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine has a molecular weight of 526.44 g/mol, XLogP of 5.43, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromophenyl)-9-methoxy-8-[(1-methylpiperidin-3-yl)methoxy]-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine is sourced from PubChem (CID 154264532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).