[9-hydroxy-7-(4-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[2-(methylamino)pyrimidin-5-yl]methanone

C22H22N4O3 — CID 56701143

IUPAC[9-hydroxy-7-(4-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[2-(methylamino)pyrimidin-5-yl]methanone
SMILESCNc1ncc(C(=O)N2CCOc3c(O)cc(-c4ccc(C)cc4)cc3C2)cn1
InChIInChI=1S/C22H22N4O3/c1-14-3-5-15(6-4-14)16-9-17-13-26(7-8-29-20(17)19(27)10-16)21(28)18-11-24-22(23-2)25-12-18/h3-6,9-12,27H,7-8,13H2,1-2H3,(H,23,24,25)
InChIKeyXFQDNEDMQTWOIU-UHFFFAOYSA-N
MW390.44 g/mol
LogP3.23
Rot. Bonds3

About [9-hydroxy-7-(4-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[2-(methylamino)pyrimidin-5-yl]methanone

[9-hydroxy-7-(4-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[2-(methylamino)pyrimidin-5-yl]methanone (PubChem CID 56701143) has the molecular formula C22H22N4O3 and a molecular weight of 390.44 g/mol. Its IUPAC name is [9-hydroxy-7-(4-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[2-(methylamino)pyrimidin-5-yl]methanone.

Molecular Properties

Compound Name[9-hydroxy-7-(4-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[2-(methylamino)pyrimidin-5-yl]methanone
PubChem CID56701143
Molecular FormulaC22H22N4O3
Molecular Weight390.44 g/mol
Exact Mass390.17
IUPAC Name[9-hydroxy-7-(4-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[2-(methylamino)pyrimidin-5-yl]methanone
SMILESCNc1ncc(C(=O)N2CCOc3c(O)cc(-c4ccc(C)cc4)cc3C2)cn1
InChIInChI=1S/C22H22N4O3/c1-14-3-5-15(6-4-14)16-9-17-13-26(7-8-29-20(17)19(27)10-16)21(28)18-11-24-22(23-2)25-12-18/h3-6,9-12,27H,7-8,13H2,1-2H3,(H,23,24,25)
InChIKeyXFQDNEDMQTWOIU-UHFFFAOYSA-N
XLogP3.23
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[7-(5-chloro-2-pyridinyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(6-methyl-3-pyridinyl)methanone
CID 56742522
1-[9-hydroxy-7-(4-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-pyridin-3-yloxyethanone
CID 56700758
[7-(5-chloro-2-pyridinyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1-methylpyrazol-4-yl)methanone
CID 56754632
1-[2-[9-hydroxy-7-(4-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl]pyrimidin-2-one
CID 56722087
[9-hydroxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-hydroxyphenyl)methanone
CID 56751786
[9-hydroxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(3-hydroxy-2-pyridinyl)methanone
CID 56717037
(9-hydroxy-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-(4-methoxyphenyl)methanone
CID 56714661
1-[(2S)-1-[9-hydroxy-7-(4-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-oxopropan-2-yl]pyrrolidin-2-one
CID 95208477
1-(9-hydroxy-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-(methylamino)ethanone
CID 56702888
[9-hydroxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-pyrrolidin-1-ylmethanone
CID 56742082
[7-(3,6-dimethylpyrazin-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(3-methylfuran-2-yl)methanone
CID 56723435
[9-hydroxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1H-pyrazol-5-yl)methanone
CID 56709474

Frequently Asked Questions

What is the IUPAC name of [9-hydroxy-7-(4-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[2-(methylamino)pyrimidin-5-yl]methanone?
The IUPAC name of [9-hydroxy-7-(4-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[2-(methylamino)pyrimidin-5-yl]methanone (CID 56701143) is [9-hydroxy-7-(4-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[2-(methylamino)pyrimidin-5-yl]methanone.
What is the SMILES notation for [9-hydroxy-7-(4-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[2-(methylamino)pyrimidin-5-yl]methanone?
The canonical SMILES for [9-hydroxy-7-(4-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[2-(methylamino)pyrimidin-5-yl]methanone is CNc1ncc(C(=O)N2CCOc3c(O)cc(-c4ccc(C)cc4)cc3C2)cn1.
What is the InChIKey of [9-hydroxy-7-(4-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[2-(methylamino)pyrimidin-5-yl]methanone?
The InChIKey is XFQDNEDMQTWOIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3/c1-14-3-5-15(6-4-14)16-9-17-13-26(7-8-29-20(17)19(27)10-16)21(28)18-11-24-22(23-2)25-12-18/h3-6,9-12,27H,7-8,13H2,1-2H3,(H,23,24,25).
What are the key properties of [9-hydroxy-7-(4-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[2-(methylamino)pyrimidin-5-yl]methanone?
[9-hydroxy-7-(4-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[2-(methylamino)pyrimidin-5-yl]methanone has a molecular weight of 390.44 g/mol, XLogP of 3.23, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [9-hydroxy-7-(4-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[2-(methylamino)pyrimidin-5-yl]methanone is sourced from PubChem (CID 56701143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).