N-[(2S)-4-methyl-2-pyrrolidin-1-ylpentyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide

C19H27N3O3 — CID 95155914

IUPACN-[(2S)-4-methyl-2-pyrrolidin-1-ylpentyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide
SMILESCC(C)C[C@@H](CNC(=O)c1ccc2c(c1)OCC(=O)N2)N1CCCC1
InChIInChI=1S/C19H27N3O3/c1-13(2)9-15(22-7-3-4-8-22)11-20-19(24)14-5-6-16-17(10-14)25-12-18(23)21-16/h5-6,10,13,15H,3-4,7-9,11-12H2,1-2H3,(H,20,24)(H,21,23)/t15-/m0/s1
InChIKeyDELCGRJWKDMVJC-HNNXBMFYSA-N
MW345.44 g/mol
LogP2.26
Rot. Bonds6

About N-[(2S)-4-methyl-2-pyrrolidin-1-ylpentyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide

N-[(2S)-4-methyl-2-pyrrolidin-1-ylpentyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide (PubChem CID 95155914) has the molecular formula C19H27N3O3 and a molecular weight of 345.44 g/mol. Its IUPAC name is N-[(2S)-4-methyl-2-pyrrolidin-1-ylpentyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide.

Molecular Properties

Compound NameN-[(2S)-4-methyl-2-pyrrolidin-1-ylpentyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide
PubChem CID95155914
Molecular FormulaC19H27N3O3
Molecular Weight345.44 g/mol
Exact Mass345.21
IUPAC NameN-[(2S)-4-methyl-2-pyrrolidin-1-ylpentyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide
SMILESCC(C)C[C@@H](CNC(=O)c1ccc2c(c1)OCC(=O)N2)N1CCCC1
InChIInChI=1S/C19H27N3O3/c1-13(2)9-15(22-7-3-4-8-22)11-20-19(24)14-5-6-16-17(10-14)25-12-18(23)21-16/h5-6,10,13,15H,3-4,7-9,11-12H2,1-2H3,(H,20,24)(H,21,23)/t15-/m0/s1
InChIKeyDELCGRJWKDMVJC-HNNXBMFYSA-N
XLogP2.26
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[(2S)-4-methyl-2-pyrrolidin-1-ylpentyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide with MolForge

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Related Compounds

N-[(2R)-4-methyl-2-morpholin-4-ylpentyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide
CID 30751721
4-methyl-2-[[(3-oxo-4H-1,4-benzoxazine-7-carbonyl)amino]methyl]pentanoic acid
CID 119253573
N-(2-ethylbutyl)-3-oxo-4H-1,4-benzoxazine-7-carboxamide
CID 115612739
(2S)-4-methyl-2-[(3-oxo-4H-1,4-benzoxazine-7-carbonyl)amino]pentanoic acid
CID 119361799
N-(1-hydroxypropan-2-yl)-3-oxo-4H-1,4-benzoxazine-7-carboxamide
CID 43418628
N-[(1-hydroxycyclobutyl)methyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide
CID 115643325
3-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-4H-1,4-benzoxazine-7-carboxamide
CID 30483275
N-[[(2R)-4-(2-methylpropyl)morpholin-2-yl]methyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide
CID 39484487
N-(3-oxo-4H-1,4-benzoxazin-7-yl)-2-pyrrolidin-1-ylpropanamide
CID 110226362
3-methoxy-N-(4-methyl-2-pyrrolidin-1-ylpentyl)benzamide
CID 110403480
N-(1-hydroxybutan-2-yl)-3-oxo-4H-1,4-benzoxazine-7-carboxamide
CID 43418065
ethyl 2-[(3-oxo-4H-1,4-benzoxazine-7-carbonyl)amino]propanoate
CID 61343515

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-4-methyl-2-pyrrolidin-1-ylpentyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide?
The IUPAC name of N-[(2S)-4-methyl-2-pyrrolidin-1-ylpentyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide (CID 95155914) is N-[(2S)-4-methyl-2-pyrrolidin-1-ylpentyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide.
What is the SMILES notation for N-[(2S)-4-methyl-2-pyrrolidin-1-ylpentyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide?
The canonical SMILES for N-[(2S)-4-methyl-2-pyrrolidin-1-ylpentyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide is CC(C)C[C@@H](CNC(=O)c1ccc2c(c1)OCC(=O)N2)N1CCCC1.
What is the InChIKey of N-[(2S)-4-methyl-2-pyrrolidin-1-ylpentyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide?
The InChIKey is DELCGRJWKDMVJC-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H27N3O3/c1-13(2)9-15(22-7-3-4-8-22)11-20-19(24)14-5-6-16-17(10-14)25-12-18(23)21-16/h5-6,10,13,15H,3-4,7-9,11-12H2,1-2H3,(H,20,24)(H,21,23)/t15-/m0/s1.
What are the key properties of N-[(2S)-4-methyl-2-pyrrolidin-1-ylpentyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide?
N-[(2S)-4-methyl-2-pyrrolidin-1-ylpentyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide has a molecular weight of 345.44 g/mol, XLogP of 2.26, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-4-methyl-2-pyrrolidin-1-ylpentyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide is sourced from PubChem (CID 95155914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).