(3R)-1-methyl-5-oxo-N-(5-oxospiro[3,4-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl)pyrrolidine-3-carboxamide

C20H25N3O4 — CID 51598796

IUPAC(3R)-1-methyl-5-oxo-N-(5-oxospiro[3,4-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl)pyrrolidine-3-carboxamide
SMILESCN1C[C@H](C(=O)NC2CCC3(CC2)CNC(=O)c2ccccc2O3)CC1=O
InChIInChI=1S/C20H25N3O4/c1-23-11-13(10-17(23)24)18(25)22-14-6-8-20(9-7-14)12-21-19(26)15-4-2-3-5-16(15)27-20/h2-5,13-14H,6-12H2,1H3,(H,21,26)(H,22,25)/t13-,14?,20?/m1/s1
InChIKeyGRLFHWWRHSMHHI-WCGZIJFHSA-N
MW371.44 g/mol
LogP1.08
Rot. Bonds2

About (3R)-1-methyl-5-oxo-N-(5-oxospiro[3,4-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl)pyrrolidine-3-carboxamide

(3R)-1-methyl-5-oxo-N-(5-oxospiro[3,4-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl)pyrrolidine-3-carboxamide (PubChem CID 51598796) has the molecular formula C20H25N3O4 and a molecular weight of 371.44 g/mol. Its IUPAC name is (3R)-1-methyl-5-oxo-N-(5-oxospiro[3,4-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-methyl-5-oxo-N-(5-oxospiro[3,4-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl)pyrrolidine-3-carboxamide
PubChem CID51598796
Molecular FormulaC20H25N3O4
Molecular Weight371.44 g/mol
Exact Mass371.18
IUPAC Name(3R)-1-methyl-5-oxo-N-(5-oxospiro[3,4-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl)pyrrolidine-3-carboxamide
SMILESCN1C[C@H](C(=O)NC2CCC3(CC2)CNC(=O)c2ccccc2O3)CC1=O
InChIInChI=1S/C20H25N3O4/c1-23-11-13(10-17(23)24)18(25)22-14-6-8-20(9-7-14)12-21-19(26)15-4-2-3-5-16(15)27-20/h2-5,13-14H,6-12H2,1H3,(H,21,26)(H,22,25)/t13-,14?,20?/m1/s1
InChIKeyGRLFHWWRHSMHHI-WCGZIJFHSA-N
XLogP1.08
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3R)-1-methyl-5-oxo-N-(5-oxospiro[3,4-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl)pyrrolidine-3-carboxamide with MolForge

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Related Compounds

1'-(1-methyl-5-oxopyrrolidine-3-carbonyl)spiro[3,4-dihydro-1,4-benzoxazepine-2,4'-piperidine]-5-one
CID 110233864
4'-[(3S,4S)-4-hydroxy-3-methylpiperidine-1-carbonyl]spiro[3,4-dihydro-1,4-benzoxazepine-2,1'-cyclohexane]-5-one
CID 92584675
2-methyl-N-(5-oxospiro[3,4-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl)-3-pyrazol-1-ylpropanamide
CID 46973300
spiro[3,4-dihydro-1,4-benzoxazepine-2,1'-cyclobutane]-5-one
CID 126827517
N-(5-ethyl-2,4-dimethylpyrazol-3-yl)-5-oxospiro[3,4-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-carboxamide
CID 92588200
3-[(2S)-oxolan-2-yl]-N-(5-oxospiro[3,4-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl)propanamide
CID 51590523
7-chloro-N-(4-methylcyclohexyl)-5-oxospiro[3,4-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-carboxamide
CID 92583794
N-methyl-N-(5-oxospiro[3,4-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl)methanesulfonamide
CID 46973309
2-[[(2R)-oxolan-2-yl]methoxy]-N-(5-oxospiro[3,4-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl)acetamide
CID 92576036
N-(1-benzylpyrrolidin-3-yl)-1-methyl-5-oxopyrrolidine-3-carboxamide
CID 75460856
1'-ethylsulfonylspiro[3,4-dihydro-1,4-benzoxazepine-2,4'-piperidine]-5-one
CID 92587685
(2R)-1'-acetylspiro[3,4-dihydro-1,4-benzoxazepine-2,3'-piperidine]-5-one
CID 92549161

Frequently Asked Questions

What is the IUPAC name of (3R)-1-methyl-5-oxo-N-(5-oxospiro[3,4-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl)pyrrolidine-3-carboxamide?
The IUPAC name of (3R)-1-methyl-5-oxo-N-(5-oxospiro[3,4-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl)pyrrolidine-3-carboxamide (CID 51598796) is (3R)-1-methyl-5-oxo-N-(5-oxospiro[3,4-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R)-1-methyl-5-oxo-N-(5-oxospiro[3,4-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3R)-1-methyl-5-oxo-N-(5-oxospiro[3,4-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl)pyrrolidine-3-carboxamide is CN1C[C@H](C(=O)NC2CCC3(CC2)CNC(=O)c2ccccc2O3)CC1=O.
What is the InChIKey of (3R)-1-methyl-5-oxo-N-(5-oxospiro[3,4-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl)pyrrolidine-3-carboxamide?
The InChIKey is GRLFHWWRHSMHHI-WCGZIJFHSA-N. The full InChI is InChI=1S/C20H25N3O4/c1-23-11-13(10-17(23)24)18(25)22-14-6-8-20(9-7-14)12-21-19(26)15-4-2-3-5-16(15)27-20/h2-5,13-14H,6-12H2,1H3,(H,21,26)(H,22,25)/t13-,14?,20?/m1/s1.
What are the key properties of (3R)-1-methyl-5-oxo-N-(5-oxospiro[3,4-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl)pyrrolidine-3-carboxamide?
(3R)-1-methyl-5-oxo-N-(5-oxospiro[3,4-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl)pyrrolidine-3-carboxamide has a molecular weight of 371.44 g/mol, XLogP of 1.08, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-methyl-5-oxo-N-(5-oxospiro[3,4-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 51598796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).