[7-(5-chloro-2-pyridinyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-morpholin-2-ylmethanone

C19H20ClN3O4 — CID 56739554

IUPAC[7-(5-chloro-2-pyridinyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-morpholin-2-ylmethanone
SMILESO=C(C1CNCCO1)N1CCOc2c(O)cc(-c3ccc(Cl)cn3)cc2C1
InChIInChI=1S/C19H20ClN3O4/c20-14-1-2-15(22-9-14)12-7-13-11-23(4-6-27-18(13)16(24)8-12)19(25)17-10-21-3-5-26-17/h1-2,7-9,17,21,24H,3-6,10-11H2
InChIKeyMTTPOBYKFCJHDQ-UHFFFAOYSA-N
MW389.84 g/mol
LogP1.82
Rot. Bonds2

About [7-(5-chloro-2-pyridinyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-morpholin-2-ylmethanone

[7-(5-chloro-2-pyridinyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-morpholin-2-ylmethanone (PubChem CID 56739554) has the molecular formula C19H20ClN3O4 and a molecular weight of 389.84 g/mol. Its IUPAC name is [7-(5-chloro-2-pyridinyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-morpholin-2-ylmethanone.

Molecular Properties

Compound Name[7-(5-chloro-2-pyridinyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-morpholin-2-ylmethanone
PubChem CID56739554
Molecular FormulaC19H20ClN3O4
Molecular Weight389.84 g/mol
Exact Mass389.11
IUPAC Name[7-(5-chloro-2-pyridinyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-morpholin-2-ylmethanone
SMILESO=C(C1CNCCO1)N1CCOc2c(O)cc(-c3ccc(Cl)cn3)cc2C1
InChIInChI=1S/C19H20ClN3O4/c20-14-1-2-15(22-9-14)12-7-13-11-23(4-6-27-18(13)16(24)8-12)19(25)17-10-21-3-5-26-17/h1-2,7-9,17,21,24H,3-6,10-11H2
InChIKeyMTTPOBYKFCJHDQ-UHFFFAOYSA-N
XLogP1.82
TPSA83.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.84
LogP ≤ 51.82
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]-(1,4-dioxan-2-yl)methanone
CID 56710014
[7-(5-chloro-2-pyridinyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1,3-oxazol-5-yl)methanone
CID 56741448
1-[7-(5-chloro-2-pyridinyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]but-3-en-1-one
CID 56704114
7-(5-chloro-2-pyridinyl)-4-[[(3S)-pyrrolidin-3-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
CID 95221888
[7-(5-chloro-2-pyridinyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1-methylpyrazol-4-yl)methanone
CID 56754632
[7-(5-chloro-2-pyridinyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(6-methyl-3-pyridinyl)methanone
CID 56742522
[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[(2R)-1,4-dioxan-2-yl]methanone
CID 95204422
7-(5-chloro-2-pyridinyl)-4-(cyclobutylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
CID 56756892
2-[7-(5-chloro-2-pyridinyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N,N-diethylacetamide
CID 56722049
[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-piperidin-4-ylmethanone
CID 56759614
7-(5-chloro-2-pyridinyl)-4-(3-methylpyrazin-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
CID 56717129
[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-morpholin-2-ylmethanone;dihydrochloride
CID 119848066

Frequently Asked Questions

What is the IUPAC name of [7-(5-chloro-2-pyridinyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-morpholin-2-ylmethanone?
The IUPAC name of [7-(5-chloro-2-pyridinyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-morpholin-2-ylmethanone (CID 56739554) is [7-(5-chloro-2-pyridinyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-morpholin-2-ylmethanone.
What is the SMILES notation for [7-(5-chloro-2-pyridinyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-morpholin-2-ylmethanone?
The canonical SMILES for [7-(5-chloro-2-pyridinyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-morpholin-2-ylmethanone is O=C(C1CNCCO1)N1CCOc2c(O)cc(-c3ccc(Cl)cn3)cc2C1.
What is the InChIKey of [7-(5-chloro-2-pyridinyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-morpholin-2-ylmethanone?
The InChIKey is MTTPOBYKFCJHDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN3O4/c20-14-1-2-15(22-9-14)12-7-13-11-23(4-6-27-18(13)16(24)8-12)19(25)17-10-21-3-5-26-17/h1-2,7-9,17,21,24H,3-6,10-11H2.
What are the key properties of [7-(5-chloro-2-pyridinyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-morpholin-2-ylmethanone?
[7-(5-chloro-2-pyridinyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-morpholin-2-ylmethanone has a molecular weight of 389.84 g/mol, XLogP of 1.82, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(5-chloro-2-pyridinyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-morpholin-2-ylmethanone is sourced from PubChem (CID 56739554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).