N-[(1-benzylpyrrolidin-2-yl)methyl]-6-chloro-2,4-dimethyl-3-oxo-1,4-benzoxazine-8-carboxamide

C23H26ClN3O3 — CID 14517235

IUPACN-[(1-benzylpyrrolidin-2-yl)methyl]-6-chloro-2,4-dimethyl-3-oxo-1,4-benzoxazine-8-carboxamide
SMILESCC1Oc2c(C(=O)NCC3CCCN3Cc3ccccc3)cc(Cl)cc2N(C)C1=O
InChIInChI=1S/C23H26ClN3O3/c1-15-23(29)26(2)20-12-17(24)11-19(21(20)30-15)22(28)25-13-18-9-6-10-27(18)14-16-7-4-3-5-8-16/h3-5,7-8,11-12,15,18H,6,9-10,13-14H2,1-2H3,(H,25,28)
InChIKeyOHRURJYDKGTOMK-UHFFFAOYSA-N
MW427.93 g/mol
LogP3.48
Rot. Bonds5

About N-[(1-benzylpyrrolidin-2-yl)methyl]-6-chloro-2,4-dimethyl-3-oxo-1,4-benzoxazine-8-carboxamide

N-[(1-benzylpyrrolidin-2-yl)methyl]-6-chloro-2,4-dimethyl-3-oxo-1,4-benzoxazine-8-carboxamide (PubChem CID 14517235) has the molecular formula C23H26ClN3O3 and a molecular weight of 427.93 g/mol. Its IUPAC name is N-[(1-benzylpyrrolidin-2-yl)methyl]-6-chloro-2,4-dimethyl-3-oxo-1,4-benzoxazine-8-carboxamide.

Molecular Properties

Compound NameN-[(1-benzylpyrrolidin-2-yl)methyl]-6-chloro-2,4-dimethyl-3-oxo-1,4-benzoxazine-8-carboxamide
PubChem CID14517235
Molecular FormulaC23H26ClN3O3
Molecular Weight427.93 g/mol
Exact Mass427.17
IUPAC NameN-[(1-benzylpyrrolidin-2-yl)methyl]-6-chloro-2,4-dimethyl-3-oxo-1,4-benzoxazine-8-carboxamide
SMILESCC1Oc2c(C(=O)NCC3CCCN3Cc3ccccc3)cc(Cl)cc2N(C)C1=O
InChIInChI=1S/C23H26ClN3O3/c1-15-23(29)26(2)20-12-17(24)11-19(21(20)30-15)22(28)25-13-18-9-6-10-27(18)14-16-7-4-3-5-8-16/h3-5,7-8,11-12,15,18H,6,9-10,13-14H2,1-2H3,(H,25,28)
InChIKeyOHRURJYDKGTOMK-UHFFFAOYSA-N
XLogP3.48
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.93
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(1-benzylpyrrolidin-2-yl)methyl]-6-chloro-2,4-dimethyl-3-oxo-1,4-benzoxazine-8-carboxamide with MolForge

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Related Compounds

N-[(1-benzylpyrrolidin-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 20544751
N-[[(2S)-1-benzylpyrrolidin-2-yl]methyl]-4-methyl-6-methylsulfanyl-2,3-dihydro-1,4-benzoxazine-8-carboxamide;but-2-enedioic acid
CID 67860314
N-[(1-benzylpiperidin-2-yl)methyl]-2-methoxybenzamide
CID 47082197
5-amino-N-[(1-benzylpiperidin-2-yl)methyl]-2-methylbenzamide
CID 120645194
N-[[(2R)-1-benzylpyrrolidin-2-yl]methyl]-2,2-dimethyl-5-sulfamoyl-3H-1-benzofuran-7-carboxamide
CID 139610410
N-[(1-benzylpiperidin-2-yl)methyl]-2-ethylbutanamide
CID 60595063
methyl 3-[(1-benzylpiperidin-2-yl)methylcarbamoyl]benzoate
CID 60595175
3-amino-N-[(1-benzylpyrrolidin-2-yl)methyl]butanamide
CID 119888709
5-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-fluorobenzamide
CID 47136529
N-[(1-benzylpyrrolidin-2-yl)methyl]-1-hydroxycyclopentane-1-carboxamide
CID 111336713
(2S)-2-amino-N-[(1-benzylpyrrolidin-2-yl)methyl]butanamide;dihydrochloride
CID 119888694
N-[[(2S)-1-benzylpyrrolidin-2-yl]methyl]prop-2-enamide
CID 167927460

Frequently Asked Questions

What is the IUPAC name of N-[(1-benzylpyrrolidin-2-yl)methyl]-6-chloro-2,4-dimethyl-3-oxo-1,4-benzoxazine-8-carboxamide?
The IUPAC name of N-[(1-benzylpyrrolidin-2-yl)methyl]-6-chloro-2,4-dimethyl-3-oxo-1,4-benzoxazine-8-carboxamide (CID 14517235) is N-[(1-benzylpyrrolidin-2-yl)methyl]-6-chloro-2,4-dimethyl-3-oxo-1,4-benzoxazine-8-carboxamide.
What is the SMILES notation for N-[(1-benzylpyrrolidin-2-yl)methyl]-6-chloro-2,4-dimethyl-3-oxo-1,4-benzoxazine-8-carboxamide?
The canonical SMILES for N-[(1-benzylpyrrolidin-2-yl)methyl]-6-chloro-2,4-dimethyl-3-oxo-1,4-benzoxazine-8-carboxamide is CC1Oc2c(C(=O)NCC3CCCN3Cc3ccccc3)cc(Cl)cc2N(C)C1=O.
What is the InChIKey of N-[(1-benzylpyrrolidin-2-yl)methyl]-6-chloro-2,4-dimethyl-3-oxo-1,4-benzoxazine-8-carboxamide?
The InChIKey is OHRURJYDKGTOMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN3O3/c1-15-23(29)26(2)20-12-17(24)11-19(21(20)30-15)22(28)25-13-18-9-6-10-27(18)14-16-7-4-3-5-8-16/h3-5,7-8,11-12,15,18H,6,9-10,13-14H2,1-2H3,(H,25,28).
What are the key properties of N-[(1-benzylpyrrolidin-2-yl)methyl]-6-chloro-2,4-dimethyl-3-oxo-1,4-benzoxazine-8-carboxamide?
N-[(1-benzylpyrrolidin-2-yl)methyl]-6-chloro-2,4-dimethyl-3-oxo-1,4-benzoxazine-8-carboxamide has a molecular weight of 427.93 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-benzylpyrrolidin-2-yl)methyl]-6-chloro-2,4-dimethyl-3-oxo-1,4-benzoxazine-8-carboxamide is sourced from PubChem (CID 14517235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).