N-(3-oxo-4H-1,4-benzoxazin-7-yl)-2-[1-(pyrrol-1-ylmethyl)cyclohexyl]acetamide

C21H25N3O3 — CID 121239655

IUPACN-(3-oxo-4H-1,4-benzoxazin-7-yl)-2-[1-(pyrrol-1-ylmethyl)cyclohexyl]acetamide
SMILESO=C(CC1(Cn2cccc2)CCCCC1)Nc1ccc2c(c1)OCC(=O)N2
InChIInChI=1S/C21H25N3O3/c25-19(22-16-6-7-17-18(12-16)27-14-20(26)23-17)13-21(8-2-1-3-9-21)15-24-10-4-5-11-24/h4-7,10-12H,1-3,8-9,13-15H2,(H,22,25)(H,23,26)
InChIKeySTOFZDWAOIVESL-UHFFFAOYSA-N
MW367.45 g/mol
LogP3.80
Rot. Bonds5

About N-(3-oxo-4H-1,4-benzoxazin-7-yl)-2-[1-(pyrrol-1-ylmethyl)cyclohexyl]acetamide

N-(3-oxo-4H-1,4-benzoxazin-7-yl)-2-[1-(pyrrol-1-ylmethyl)cyclohexyl]acetamide (PubChem CID 121239655) has the molecular formula C21H25N3O3 and a molecular weight of 367.45 g/mol. Its IUPAC name is N-(3-oxo-4H-1,4-benzoxazin-7-yl)-2-[1-(pyrrol-1-ylmethyl)cyclohexyl]acetamide.

Molecular Properties

Compound NameN-(3-oxo-4H-1,4-benzoxazin-7-yl)-2-[1-(pyrrol-1-ylmethyl)cyclohexyl]acetamide
PubChem CID121239655
Molecular FormulaC21H25N3O3
Molecular Weight367.45 g/mol
Exact Mass367.19
IUPAC NameN-(3-oxo-4H-1,4-benzoxazin-7-yl)-2-[1-(pyrrol-1-ylmethyl)cyclohexyl]acetamide
SMILESO=C(CC1(Cn2cccc2)CCCCC1)Nc1ccc2c(c1)OCC(=O)N2
InChIInChI=1S/C21H25N3O3/c25-19(22-16-6-7-17-18(12-16)27-14-20(26)23-17)13-21(8-2-1-3-9-21)15-24-10-4-5-11-24/h4-7,10-12H,1-3,8-9,13-15H2,(H,22,25)(H,23,26)
InChIKeySTOFZDWAOIVESL-UHFFFAOYSA-N
XLogP3.80
TPSA72.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(methylamino)-N-(3-oxo-4H-1,4-benzoxazin-7-yl)butanamide
CID 119704209
4-amino-N-(3-oxo-4H-1,4-benzoxazin-7-yl)butanamide;hydrochloride
CID 119279086
1-benzyl-N-(3-oxo-4H-1,4-benzoxazin-7-yl)cyclobutane-1-carboxamide
CID 71920872
N-(3-oxo-4H-1,4-benzoxazin-6-yl)-2-(2-oxo-1-pyridinyl)acetamide
CID 51175989
2-(2-nitrophenyl)-N-(3-oxo-4H-1,4-benzoxazin-7-yl)acetamide
CID 110493138
1-cyclopentyl-N-(3-oxo-4H-1,4-benzoxazin-7-yl)pyrrole-2-carboxamide
CID 75448652
N-(3-oxo-4H-1,4-benzoxazin-7-yl)-2-pyrrolidin-1-ylpropanamide
CID 110226362
2-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-N-(3-oxo-4H-1,4-benzoxazin-7-yl)acetamide
CID 46911637
N-(3-oxo-4H-1,4-benzoxazin-7-yl)pyridine-2-carboxamide
CID 56587899
6-oxo-N-(3-oxo-4H-1,4-benzoxazin-7-yl)-1H-pyridine-2-carboxamide
CID 59802793
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[1-(tetrazol-1-ylmethyl)cyclohexyl]acetamide
CID 125431787
4-oxo-N-(3-oxo-4H-1,4-benzoxazin-6-yl)pentanamide
CID 60637259

Frequently Asked Questions

What is the IUPAC name of N-(3-oxo-4H-1,4-benzoxazin-7-yl)-2-[1-(pyrrol-1-ylmethyl)cyclohexyl]acetamide?
The IUPAC name of N-(3-oxo-4H-1,4-benzoxazin-7-yl)-2-[1-(pyrrol-1-ylmethyl)cyclohexyl]acetamide (CID 121239655) is N-(3-oxo-4H-1,4-benzoxazin-7-yl)-2-[1-(pyrrol-1-ylmethyl)cyclohexyl]acetamide.
What is the SMILES notation for N-(3-oxo-4H-1,4-benzoxazin-7-yl)-2-[1-(pyrrol-1-ylmethyl)cyclohexyl]acetamide?
The canonical SMILES for N-(3-oxo-4H-1,4-benzoxazin-7-yl)-2-[1-(pyrrol-1-ylmethyl)cyclohexyl]acetamide is O=C(CC1(Cn2cccc2)CCCCC1)Nc1ccc2c(c1)OCC(=O)N2.
What is the InChIKey of N-(3-oxo-4H-1,4-benzoxazin-7-yl)-2-[1-(pyrrol-1-ylmethyl)cyclohexyl]acetamide?
The InChIKey is STOFZDWAOIVESL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3/c25-19(22-16-6-7-17-18(12-16)27-14-20(26)23-17)13-21(8-2-1-3-9-21)15-24-10-4-5-11-24/h4-7,10-12H,1-3,8-9,13-15H2,(H,22,25)(H,23,26).
What are the key properties of N-(3-oxo-4H-1,4-benzoxazin-7-yl)-2-[1-(pyrrol-1-ylmethyl)cyclohexyl]acetamide?
N-(3-oxo-4H-1,4-benzoxazin-7-yl)-2-[1-(pyrrol-1-ylmethyl)cyclohexyl]acetamide has a molecular weight of 367.45 g/mol, XLogP of 3.80, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-oxo-4H-1,4-benzoxazin-7-yl)-2-[1-(pyrrol-1-ylmethyl)cyclohexyl]acetamide is sourced from PubChem (CID 121239655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).