5-[[1-(3-oxo-4H-1,4-benzoxazine-7-carbonyl)pyrrolidin-3-yl]methyl]-N-propylpyridine-3-carboxamide

C23H26N4O4 — CID 169413284

IUPAC5-[[1-(3-oxo-4H-1,4-benzoxazine-7-carbonyl)pyrrolidin-3-yl]methyl]-N-propylpyridine-3-carboxamide
SMILESCCCNC(=O)c1cncc(CC2CCN(C(=O)c3ccc4c(c3)OCC(=O)N4)C2)c1
InChIInChI=1S/C23H26N4O4/c1-2-6-25-22(29)18-9-16(11-24-12-18)8-15-5-7-27(13-15)23(30)17-3-4-19-20(10-17)31-14-21(28)26-19/h3-4,9-12,15H,2,5-8,13-14H2,1H3,(H,25,29)(H,26,28)
InChIKeyODCSTGQGAYNYOR-UHFFFAOYSA-N
MW422.49 g/mol
LogP2.26
Rot. Bonds6

About 5-[[1-(3-oxo-4H-1,4-benzoxazine-7-carbonyl)pyrrolidin-3-yl]methyl]-N-propylpyridine-3-carboxamide

5-[[1-(3-oxo-4H-1,4-benzoxazine-7-carbonyl)pyrrolidin-3-yl]methyl]-N-propylpyridine-3-carboxamide (PubChem CID 169413284) has the molecular formula C23H26N4O4 and a molecular weight of 422.49 g/mol. Its IUPAC name is 5-[[1-(3-oxo-4H-1,4-benzoxazine-7-carbonyl)pyrrolidin-3-yl]methyl]-N-propylpyridine-3-carboxamide.

Molecular Properties

Compound Name5-[[1-(3-oxo-4H-1,4-benzoxazine-7-carbonyl)pyrrolidin-3-yl]methyl]-N-propylpyridine-3-carboxamide
PubChem CID169413284
Molecular FormulaC23H26N4O4
Molecular Weight422.49 g/mol
Exact Mass422.20
IUPAC Name5-[[1-(3-oxo-4H-1,4-benzoxazine-7-carbonyl)pyrrolidin-3-yl]methyl]-N-propylpyridine-3-carboxamide
SMILESCCCNC(=O)c1cncc(CC2CCN(C(=O)c3ccc4c(c3)OCC(=O)N4)C2)c1
InChIInChI=1S/C23H26N4O4/c1-2-6-25-22(29)18-9-16(11-24-12-18)8-15-5-7-27(13-15)23(30)17-3-4-19-20(10-17)31-14-21(28)26-19/h3-4,9-12,15H,2,5-8,13-14H2,1H3,(H,25,29)(H,26,28)
InChIKeyODCSTGQGAYNYOR-UHFFFAOYSA-N
XLogP2.26
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-[[1-(3-oxo-4H-1,4-benzoxazine-7-carbonyl)pyrrolidin-3-yl]methyl]-N-propylpyridine-3-carboxamide with MolForge

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Related Compounds

7-[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]-4H-1,4-benzoxazin-3-one
CID 115966211
1-(3-oxo-4H-1,4-benzoxazine-7-carbonyl)piperidine-4-carbonitrile
CID 49063777
7-(4-amino-3,3-dimethylpiperidine-1-carbonyl)-4H-1,4-benzoxazin-3-one;hydrochloride
CID 120815250
N-[2-(4-benzylpiperazin-1-yl)ethyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide
CID 39982310
6-[4-[(3,5-difluorophenyl)methyl]piperidine-1-carbonyl]-4H-1,4-benzoxazin-3-one
CID 138709360
(3S)-1-(3-oxo-4H-1,4-benzoxazine-7-carbonyl)-3-propylpiperidine-3-carboxylic acid
CID 97141633
N-(2-ethylbutyl)-3-oxo-4H-1,4-benzoxazine-7-carboxamide
CID 115612739
6-[4-[(3-methoxyphenyl)methyl]piperidine-1-carbonyl]-4H-1,4-benzoxazin-3-one
CID 138688442
3-[3-(aminomethyl)pyrrolidine-1-carbonyl]-N-propylbenzamide;hydrochloride
CID 119483619
7-[(2S)-2-(piperidin-1-ylmethyl)-1,4-oxazepane-4-carbonyl]-4H-1,4-benzoxazin-3-one
CID 125171816
3-oxo-N,N-dipropyl-4H-1,4-benzoxazine-7-carboxamide
CID 29373690
3-oxo-N-[2-(pyrimidin-2-ylamino)ethyl]-4H-1,4-benzoxazine-7-carboxamide
CID 51078811

Frequently Asked Questions

What is the IUPAC name of 5-[[1-(3-oxo-4H-1,4-benzoxazine-7-carbonyl)pyrrolidin-3-yl]methyl]-N-propylpyridine-3-carboxamide?
The IUPAC name of 5-[[1-(3-oxo-4H-1,4-benzoxazine-7-carbonyl)pyrrolidin-3-yl]methyl]-N-propylpyridine-3-carboxamide (CID 169413284) is 5-[[1-(3-oxo-4H-1,4-benzoxazine-7-carbonyl)pyrrolidin-3-yl]methyl]-N-propylpyridine-3-carboxamide.
What is the SMILES notation for 5-[[1-(3-oxo-4H-1,4-benzoxazine-7-carbonyl)pyrrolidin-3-yl]methyl]-N-propylpyridine-3-carboxamide?
The canonical SMILES for 5-[[1-(3-oxo-4H-1,4-benzoxazine-7-carbonyl)pyrrolidin-3-yl]methyl]-N-propylpyridine-3-carboxamide is CCCNC(=O)c1cncc(CC2CCN(C(=O)c3ccc4c(c3)OCC(=O)N4)C2)c1.
What is the InChIKey of 5-[[1-(3-oxo-4H-1,4-benzoxazine-7-carbonyl)pyrrolidin-3-yl]methyl]-N-propylpyridine-3-carboxamide?
The InChIKey is ODCSTGQGAYNYOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O4/c1-2-6-25-22(29)18-9-16(11-24-12-18)8-15-5-7-27(13-15)23(30)17-3-4-19-20(10-17)31-14-21(28)26-19/h3-4,9-12,15H,2,5-8,13-14H2,1H3,(H,25,29)(H,26,28).
What are the key properties of 5-[[1-(3-oxo-4H-1,4-benzoxazine-7-carbonyl)pyrrolidin-3-yl]methyl]-N-propylpyridine-3-carboxamide?
5-[[1-(3-oxo-4H-1,4-benzoxazine-7-carbonyl)pyrrolidin-3-yl]methyl]-N-propylpyridine-3-carboxamide has a molecular weight of 422.49 g/mol, XLogP of 2.26, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-(3-oxo-4H-1,4-benzoxazine-7-carbonyl)pyrrolidin-3-yl]methyl]-N-propylpyridine-3-carboxamide is sourced from PubChem (CID 169413284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).