4-[9-chloro-2-(4-methoxyphenyl)-6,7-dihydro-5H-pyrimido[5,4-d][1]benzazepin-4-yl]morpholine

C23H23ClN4O2 — CID 139226357

IUPAC4-[9-chloro-2-(4-methoxyphenyl)-6,7-dihydro-5H-pyrimido[5,4-d][1]benzazepin-4-yl]morpholine
SMILESCOc1ccc(-c2nc3c(c(N4CCOCC4)n2)CCNc2cc(Cl)ccc2-3)cc1
InChIInChI=1S/C23H23ClN4O2/c1-29-17-5-2-15(3-6-17)22-26-21-18-7-4-16(24)14-20(18)25-9-8-19(21)23(27-22)28-10-12-30-13-11-28/h2-7,14,25H,8-13H2,1H3
InChIKeyQHUQMIKXUODIHY-UHFFFAOYSA-N
MW422.92 g/mol
LogP4.28
Rot. Bonds3

About 4-[9-chloro-2-(4-methoxyphenyl)-6,7-dihydro-5H-pyrimido[5,4-d][1]benzazepin-4-yl]morpholine

4-[9-chloro-2-(4-methoxyphenyl)-6,7-dihydro-5H-pyrimido[5,4-d][1]benzazepin-4-yl]morpholine (PubChem CID 139226357) has the molecular formula C23H23ClN4O2 and a molecular weight of 422.92 g/mol. Its IUPAC name is 4-[9-chloro-2-(4-methoxyphenyl)-6,7-dihydro-5H-pyrimido[5,4-d][1]benzazepin-4-yl]morpholine.

Molecular Properties

Compound Name4-[9-chloro-2-(4-methoxyphenyl)-6,7-dihydro-5H-pyrimido[5,4-d][1]benzazepin-4-yl]morpholine
PubChem CID139226357
Molecular FormulaC23H23ClN4O2
Molecular Weight422.92 g/mol
Exact Mass422.15
IUPAC Name4-[9-chloro-2-(4-methoxyphenyl)-6,7-dihydro-5H-pyrimido[5,4-d][1]benzazepin-4-yl]morpholine
SMILESCOc1ccc(-c2nc3c(c(N4CCOCC4)n2)CCNc2cc(Cl)ccc2-3)cc1
InChIInChI=1S/C23H23ClN4O2/c1-29-17-5-2-15(3-6-17)22-26-21-18-7-4-16(24)14-20(18)25-9-8-19(21)23(27-22)28-10-12-30-13-11-28/h2-7,14,25H,8-13H2,1H3
InChIKeyQHUQMIKXUODIHY-UHFFFAOYSA-N
XLogP4.28
TPSA59.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.92
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[2-(4-chlorophenyl)-6,7-dihydro-5H-pyrimido[5,4-d][1]benzazepin-4-yl]morpholine
CID 139225833
4-[2-(4-chlorophenyl)-5,6-dihydro-[1]benzothiepino[5,4-d]pyrimidin-4-yl]morpholine
CID 139219737
4-(4-methoxyphenyl)-6-morpholin-4-yl-2-phenylpyrimidine-5-carbonitrile
CID 3299494
1-(2,5-dichlorophenyl)-3-(4-methoxyphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 3521566
4-[7-chloro-2-[4-(methoxymethoxy)phenyl]pyrido[3,2-d]pyrimidin-4-yl]morpholine
CID 118237190
4-[6-chloro-2-[4-[4-(4-chloro-5-methylsulfanyl-6-morpholin-4-ylpyrimidin-2-yl)phenoxy]phenyl]-5-methylsulfanylpyrimidin-4-yl]morpholine
CID 142765183
4-[2-(2,3-dihydro-1H-indol-5-yl)-7-pyrimidin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]morpholine
CID 91216293
7-chloro-4-[4-(2-fluorophenyl)piperazin-1-yl]-2-(4-methoxyphenyl)quinazoline
CID 42809161
4-[5-methoxy-2-[4-[4-(5-methoxy-4-morpholin-4-ylpyrimidin-2-yl)phenoxy]phenyl]pyrimidin-4-yl]morpholine
CID 142765179
4-[4-(4-methoxyphenyl)phthalazin-1-yl]morpholine
CID 6401297
4-(4-chloro-5-methyl-6-morpholin-4-ylpyrimidin-2-yl)aniline
CID 89181841
8-ethyl-11-(4-methoxyphenyl)-13-morpholin-4-yl-6,8,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-7-thione
CID 122180794

Frequently Asked Questions

What is the IUPAC name of 4-[9-chloro-2-(4-methoxyphenyl)-6,7-dihydro-5H-pyrimido[5,4-d][1]benzazepin-4-yl]morpholine?
The IUPAC name of 4-[9-chloro-2-(4-methoxyphenyl)-6,7-dihydro-5H-pyrimido[5,4-d][1]benzazepin-4-yl]morpholine (CID 139226357) is 4-[9-chloro-2-(4-methoxyphenyl)-6,7-dihydro-5H-pyrimido[5,4-d][1]benzazepin-4-yl]morpholine.
What is the SMILES notation for 4-[9-chloro-2-(4-methoxyphenyl)-6,7-dihydro-5H-pyrimido[5,4-d][1]benzazepin-4-yl]morpholine?
The canonical SMILES for 4-[9-chloro-2-(4-methoxyphenyl)-6,7-dihydro-5H-pyrimido[5,4-d][1]benzazepin-4-yl]morpholine is COc1ccc(-c2nc3c(c(N4CCOCC4)n2)CCNc2cc(Cl)ccc2-3)cc1.
What is the InChIKey of 4-[9-chloro-2-(4-methoxyphenyl)-6,7-dihydro-5H-pyrimido[5,4-d][1]benzazepin-4-yl]morpholine?
The InChIKey is QHUQMIKXUODIHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN4O2/c1-29-17-5-2-15(3-6-17)22-26-21-18-7-4-16(24)14-20(18)25-9-8-19(21)23(27-22)28-10-12-30-13-11-28/h2-7,14,25H,8-13H2,1H3.
What are the key properties of 4-[9-chloro-2-(4-methoxyphenyl)-6,7-dihydro-5H-pyrimido[5,4-d][1]benzazepin-4-yl]morpholine?
4-[9-chloro-2-(4-methoxyphenyl)-6,7-dihydro-5H-pyrimido[5,4-d][1]benzazepin-4-yl]morpholine has a molecular weight of 422.92 g/mol, XLogP of 4.28, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[9-chloro-2-(4-methoxyphenyl)-6,7-dihydro-5H-pyrimido[5,4-d][1]benzazepin-4-yl]morpholine is sourced from PubChem (CID 139226357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).