[6-(isoquinolin-5-ylmethyl)-1,4-oxazepan-4-yl]-[3-(pyrimidin-2-ylamino)phenyl]methanone

C26H25N5O2 — CID 110149613

IUPAC[6-(isoquinolin-5-ylmethyl)-1,4-oxazepan-4-yl]-[3-(pyrimidin-2-ylamino)phenyl]methanone
SMILESO=C(c1cccc(Nc2ncccn2)c1)N1CCOCC(Cc2cccc3cnccc23)C1
InChIInChI=1S/C26H25N5O2/c32-25(21-5-2-7-23(15-21)30-26-28-9-3-10-29-26)31-12-13-33-18-19(17-31)14-20-4-1-6-22-16-27-11-8-24(20)22/h1-11,15-16,19H,12-14,17-18H2,(H,28,29,30)
InChIKeyMSXFLOOHHVBFHK-UHFFFAOYSA-N
MW439.52 g/mol
LogP4.10
Rot. Bonds5

About [6-(isoquinolin-5-ylmethyl)-1,4-oxazepan-4-yl]-[3-(pyrimidin-2-ylamino)phenyl]methanone

[6-(isoquinolin-5-ylmethyl)-1,4-oxazepan-4-yl]-[3-(pyrimidin-2-ylamino)phenyl]methanone (PubChem CID 110149613) has the molecular formula C26H25N5O2 and a molecular weight of 439.52 g/mol. Its IUPAC name is [6-(isoquinolin-5-ylmethyl)-1,4-oxazepan-4-yl]-[3-(pyrimidin-2-ylamino)phenyl]methanone.

Molecular Properties

Compound Name[6-(isoquinolin-5-ylmethyl)-1,4-oxazepan-4-yl]-[3-(pyrimidin-2-ylamino)phenyl]methanone
PubChem CID110149613
Molecular FormulaC26H25N5O2
Molecular Weight439.52 g/mol
Exact Mass439.20
IUPAC Name[6-(isoquinolin-5-ylmethyl)-1,4-oxazepan-4-yl]-[3-(pyrimidin-2-ylamino)phenyl]methanone
SMILESO=C(c1cccc(Nc2ncccn2)c1)N1CCOCC(Cc2cccc3cnccc23)C1
InChIInChI=1S/C26H25N5O2/c32-25(21-5-2-7-23(15-21)30-26-28-9-3-10-29-26)31-12-13-33-18-19(17-31)14-20-4-1-6-22-16-27-11-8-24(20)22/h1-11,15-16,19H,12-14,17-18H2,(H,28,29,30)
InChIKeyMSXFLOOHHVBFHK-UHFFFAOYSA-N
XLogP4.10
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-[6-(quinolin-8-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 175659310
[(6S)-6-(imidazo[1,2-a]pyridin-6-ylmethyl)-1,4-oxazepan-4-yl]-[3-(pyrimidin-2-ylamino)phenyl]methanone
CID 124950222
[3-[(3-fluorophenyl)methoxy]phenyl]-[6-(isoquinolin-5-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 132773372
[3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-[(6R)-6-(isoquinolin-7-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 129458418
(2-anilinophenyl)-[(6S)-6-(isoquinolin-8-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 124945280
[3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-[(6S)-6-(pyrazolo[1,5-a]pyridin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 125018822
[6-(isoquinolin-8-ylmethyl)-1,4-oxazepan-4-yl]-[2-(3-methoxyanilino)-3-pyridinyl]methanone
CID 132779898
[3-[(2,6-dimethylpyrimidin-4-yl)amino]phenyl]-[(6R)-6-(isoquinolin-7-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 129459692
(4-chloro-3-morpholin-4-ylphenyl)-[6-(isoquinolin-8-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 132773263
[(6R)-6-(isoquinolin-6-ylmethyl)-1,4-oxazepan-4-yl]-(3-pyrimidin-2-yloxyphenyl)methanone
CID 124940656
[(6S)-6-(isoquinolin-6-ylmethyl)-1,4-oxazepan-4-yl]-(3-pyrimidin-2-yloxyphenyl)methanone
CID 124940655
[3-(3,5-dimethylpyrazol-1-yl)phenyl]-[6-(isoquinolin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 110149173

Frequently Asked Questions

What is the IUPAC name of [6-(isoquinolin-5-ylmethyl)-1,4-oxazepan-4-yl]-[3-(pyrimidin-2-ylamino)phenyl]methanone?
The IUPAC name of [6-(isoquinolin-5-ylmethyl)-1,4-oxazepan-4-yl]-[3-(pyrimidin-2-ylamino)phenyl]methanone (CID 110149613) is [6-(isoquinolin-5-ylmethyl)-1,4-oxazepan-4-yl]-[3-(pyrimidin-2-ylamino)phenyl]methanone.
What is the SMILES notation for [6-(isoquinolin-5-ylmethyl)-1,4-oxazepan-4-yl]-[3-(pyrimidin-2-ylamino)phenyl]methanone?
The canonical SMILES for [6-(isoquinolin-5-ylmethyl)-1,4-oxazepan-4-yl]-[3-(pyrimidin-2-ylamino)phenyl]methanone is O=C(c1cccc(Nc2ncccn2)c1)N1CCOCC(Cc2cccc3cnccc23)C1.
What is the InChIKey of [6-(isoquinolin-5-ylmethyl)-1,4-oxazepan-4-yl]-[3-(pyrimidin-2-ylamino)phenyl]methanone?
The InChIKey is MSXFLOOHHVBFHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O2/c32-25(21-5-2-7-23(15-21)30-26-28-9-3-10-29-26)31-12-13-33-18-19(17-31)14-20-4-1-6-22-16-27-11-8-24(20)22/h1-11,15-16,19H,12-14,17-18H2,(H,28,29,30).
What are the key properties of [6-(isoquinolin-5-ylmethyl)-1,4-oxazepan-4-yl]-[3-(pyrimidin-2-ylamino)phenyl]methanone?
[6-(isoquinolin-5-ylmethyl)-1,4-oxazepan-4-yl]-[3-(pyrimidin-2-ylamino)phenyl]methanone has a molecular weight of 439.52 g/mol, XLogP of 4.10, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(isoquinolin-5-ylmethyl)-1,4-oxazepan-4-yl]-[3-(pyrimidin-2-ylamino)phenyl]methanone is sourced from PubChem (CID 110149613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).