3,7-dimethyl-4-[5-(4-pyrimidin-2-ylpiperazin-1-yl)pentyl]-1,4-benzoxazepin-5-one

C24H31N5O2 — CID 18327958

IUPAC3,7-dimethyl-4-[5-(4-pyrimidin-2-ylpiperazin-1-yl)pentyl]-1,4-benzoxazepin-5-one
SMILESCC1=COc2ccc(C)cc2C(=O)N1CCCCCN1CCN(c2ncccn2)CC1
InChIInChI=1S/C24H31N5O2/c1-19-7-8-22-21(17-19)23(30)29(20(2)18-31-22)12-5-3-4-11-27-13-15-28(16-14-27)24-25-9-6-10-26-24/h6-10,17-18H,3-5,11-16H2,1-2H3
InChIKeyNYIUTCHKWKQIBF-UHFFFAOYSA-N
MW421.55 g/mol
LogP3.47
Rot. Bonds7

About 3,7-dimethyl-4-[5-(4-pyrimidin-2-ylpiperazin-1-yl)pentyl]-1,4-benzoxazepin-5-one

3,7-dimethyl-4-[5-(4-pyrimidin-2-ylpiperazin-1-yl)pentyl]-1,4-benzoxazepin-5-one (PubChem CID 18327958) has the molecular formula C24H31N5O2 and a molecular weight of 421.55 g/mol. Its IUPAC name is 3,7-dimethyl-4-[5-(4-pyrimidin-2-ylpiperazin-1-yl)pentyl]-1,4-benzoxazepin-5-one.

Molecular Properties

Compound Name3,7-dimethyl-4-[5-(4-pyrimidin-2-ylpiperazin-1-yl)pentyl]-1,4-benzoxazepin-5-one
PubChem CID18327958
Molecular FormulaC24H31N5O2
Molecular Weight421.55 g/mol
Exact Mass421.25
IUPAC Name3,7-dimethyl-4-[5-(4-pyrimidin-2-ylpiperazin-1-yl)pentyl]-1,4-benzoxazepin-5-one
SMILESCC1=COc2ccc(C)cc2C(=O)N1CCCCCN1CCN(c2ncccn2)CC1
InChIInChI=1S/C24H31N5O2/c1-19-7-8-22-21(17-19)23(30)29(20(2)18-31-22)12-5-3-4-11-27-13-15-28(16-14-27)24-25-9-6-10-26-24/h6-10,17-18H,3-5,11-16H2,1-2H3
InChIKeyNYIUTCHKWKQIBF-UHFFFAOYSA-N
XLogP3.47
TPSA61.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.55
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(methoxymethyl)-7-methyl-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,4-benzoxazepin-5-one
CID 18327957
3-chloro-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,4-benzoxazepin-5-one
CID 18327916
3-(methoxymethyl)-7-methyl-4-[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-1,4-benzoxazepin-5-one
CID 18327929
3,8-dimethyl-4-[4-(4-phenylpiperazin-1-yl)butyl]-1,4-benzoxazepin-5-one
CID 18328024
3-(chloromethyl)-7-methoxy-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,4-benzoxazepin-5-one
CID 18328008
7-fluoro-3-methyl-4-[4-(4-pyridin-2-ylpiperidin-1-yl)butyl]-1,4-benzoxazepin-5-one
CID 18327976
5-methyl-1,1-dioxo-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,2-benzothiazol-3-one
CID 19023463
(1S,2S,6S,7S,8R,12S)-5-(2,4-dimethylphenyl)-10-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione
CID 102097010
3-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-3-azabicyclo[3.2.0]heptane-2,4-dione;hydrochloride
CID 23315265
8,8-dimethyl-3-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-3-azabicyclo[3.2.1]octane-2,4-dione
CID 14097164
(1S,2R,6S,7R,8S,11R)-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-4-azatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione
CID 21124263
4,6-dimethyl-5-pyridin-3-yl-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]pyrrolo[3,4-c]pyrrole-1,3-dione
CID 10718752

Frequently Asked Questions

What is the IUPAC name of 3,7-dimethyl-4-[5-(4-pyrimidin-2-ylpiperazin-1-yl)pentyl]-1,4-benzoxazepin-5-one?
The IUPAC name of 3,7-dimethyl-4-[5-(4-pyrimidin-2-ylpiperazin-1-yl)pentyl]-1,4-benzoxazepin-5-one (CID 18327958) is 3,7-dimethyl-4-[5-(4-pyrimidin-2-ylpiperazin-1-yl)pentyl]-1,4-benzoxazepin-5-one.
What is the SMILES notation for 3,7-dimethyl-4-[5-(4-pyrimidin-2-ylpiperazin-1-yl)pentyl]-1,4-benzoxazepin-5-one?
The canonical SMILES for 3,7-dimethyl-4-[5-(4-pyrimidin-2-ylpiperazin-1-yl)pentyl]-1,4-benzoxazepin-5-one is CC1=COc2ccc(C)cc2C(=O)N1CCCCCN1CCN(c2ncccn2)CC1.
What is the InChIKey of 3,7-dimethyl-4-[5-(4-pyrimidin-2-ylpiperazin-1-yl)pentyl]-1,4-benzoxazepin-5-one?
The InChIKey is NYIUTCHKWKQIBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O2/c1-19-7-8-22-21(17-19)23(30)29(20(2)18-31-22)12-5-3-4-11-27-13-15-28(16-14-27)24-25-9-6-10-26-24/h6-10,17-18H,3-5,11-16H2,1-2H3.
What are the key properties of 3,7-dimethyl-4-[5-(4-pyrimidin-2-ylpiperazin-1-yl)pentyl]-1,4-benzoxazepin-5-one?
3,7-dimethyl-4-[5-(4-pyrimidin-2-ylpiperazin-1-yl)pentyl]-1,4-benzoxazepin-5-one has a molecular weight of 421.55 g/mol, XLogP of 3.47, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyl-4-[5-(4-pyrimidin-2-ylpiperazin-1-yl)pentyl]-1,4-benzoxazepin-5-one is sourced from PubChem (CID 18327958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).