4-chloro-N-[(2R,4R)-1'-methyl-2'-oxospiro[3,4-dihydrochromene-2,5'-azepane]-4-yl]-1H-pyrazole-5-carboxamide

C19H21ClN4O3 — CID 51598875

IUPAC4-chloro-N-[(2R,4R)-1'-methyl-2'-oxospiro[3,4-dihydrochromene-2,5'-azepane]-4-yl]-1H-pyrazole-5-carboxamide
SMILESCN1CC[C@]2(CCC1=O)C[C@@H](NC(=O)c1[nH]ncc1Cl)c1ccccc1O2
InChIInChI=1S/C19H21ClN4O3/c1-24-9-8-19(7-6-16(24)25)10-14(12-4-2-3-5-15(12)27-19)22-18(26)17-13(20)11-21-23-17/h2-5,11,14H,6-10H2,1H3,(H,21,23)(H,22,26)/t14-,19-/m1/s1
InChIKeyAWFJVZITKCWKFM-AUUYWEPGSA-N
MW388.86 g/mol
LogP2.70
Rot. Bonds2

About 4-chloro-N-[(2R,4R)-1'-methyl-2'-oxospiro[3,4-dihydrochromene-2,5'-azepane]-4-yl]-1H-pyrazole-5-carboxamide

4-chloro-N-[(2R,4R)-1'-methyl-2'-oxospiro[3,4-dihydrochromene-2,5'-azepane]-4-yl]-1H-pyrazole-5-carboxamide (PubChem CID 51598875) has the molecular formula C19H21ClN4O3 and a molecular weight of 388.86 g/mol. Its IUPAC name is 4-chloro-N-[(2R,4R)-1'-methyl-2'-oxospiro[3,4-dihydrochromene-2,5'-azepane]-4-yl]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name4-chloro-N-[(2R,4R)-1'-methyl-2'-oxospiro[3,4-dihydrochromene-2,5'-azepane]-4-yl]-1H-pyrazole-5-carboxamide
PubChem CID51598875
Molecular FormulaC19H21ClN4O3
Molecular Weight388.86 g/mol
Exact Mass388.13
IUPAC Name4-chloro-N-[(2R,4R)-1'-methyl-2'-oxospiro[3,4-dihydrochromene-2,5'-azepane]-4-yl]-1H-pyrazole-5-carboxamide
SMILESCN1CC[C@]2(CCC1=O)C[C@@H](NC(=O)c1[nH]ncc1Cl)c1ccccc1O2
InChIInChI=1S/C19H21ClN4O3/c1-24-9-8-19(7-6-16(24)25)10-14(12-4-2-3-5-15(12)27-19)22-18(26)17-13(20)11-21-23-17/h2-5,11,14H,6-10H2,1H3,(H,21,23)(H,22,26)/t14-,19-/m1/s1
InChIKeyAWFJVZITKCWKFM-AUUYWEPGSA-N
XLogP2.70
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.86
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3,5-dimethyl-N-(1'-methyl-2'-oxospiro[3,4-dihydrochromene-2,5'-azepane]-4-yl)-1,2-oxazole-4-carboxamide
CID 110212861
N-(1'-methyl-2'-oxospiro[3,4-dihydrochromene-2,5'-azepane]-4-yl)-2-pyridin-4-ylacetamide
CID 110212852
2-(4-methyl-1,2,5-oxadiazol-3-yl)-N-[(2S,4R)-1'-methyl-2'-oxospiro[3,4-dihydrochromene-2,5'-azepane]-4-yl]acetamide
CID 51596542
(2S)-3-(3,5-dimethylpyrazol-1-yl)-2-methyl-N-[(2S,4S)-1'-methyl-2'-oxospiro[3,4-dihydrochromene-2,5'-azepane]-4-yl]propanamide
CID 95794687
(2S)-3-(3,5-dimethylpyrazol-1-yl)-2-methyl-N-[(2R,4R)-1'-methyl-2'-oxospiro[3,4-dihydrochromene-2,5'-azepane]-4-yl]propanamide
CID 124817974
N-methyl-N-[2-[(1'-methyl-2'-oxospiro[3,4-dihydrochromene-2,5'-azepane]-4-yl)amino]-2-oxoethyl]furan-2-carboxamide
CID 110212869
5-methyl-N-[(4S)-1'-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]furan-2-carboxamide
CID 51546641
1-methyl-N-(1'-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl)-5-phenylpyrazole-4-carboxamide
CID 155946672
2-(dimethylamino)-N-(1'-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl)quinoline-4-carboxamide
CID 155948335
4-(1H-indazole-7-carbonylamino)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylic acid
CID 146585142
N-(1'-ethyl-2'-oxospiro[3,4-dihydrochromene-2,5'-azepane]-4-yl)thiophene-2-carboxamide
CID 110212898
methyl (4S)-4-(1H-indazole-7-carbonylamino)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate
CID 153495831

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(2R,4R)-1'-methyl-2'-oxospiro[3,4-dihydrochromene-2,5'-azepane]-4-yl]-1H-pyrazole-5-carboxamide?
The IUPAC name of 4-chloro-N-[(2R,4R)-1'-methyl-2'-oxospiro[3,4-dihydrochromene-2,5'-azepane]-4-yl]-1H-pyrazole-5-carboxamide (CID 51598875) is 4-chloro-N-[(2R,4R)-1'-methyl-2'-oxospiro[3,4-dihydrochromene-2,5'-azepane]-4-yl]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 4-chloro-N-[(2R,4R)-1'-methyl-2'-oxospiro[3,4-dihydrochromene-2,5'-azepane]-4-yl]-1H-pyrazole-5-carboxamide?
The canonical SMILES for 4-chloro-N-[(2R,4R)-1'-methyl-2'-oxospiro[3,4-dihydrochromene-2,5'-azepane]-4-yl]-1H-pyrazole-5-carboxamide is CN1CC[C@]2(CCC1=O)C[C@@H](NC(=O)c1[nH]ncc1Cl)c1ccccc1O2.
What is the InChIKey of 4-chloro-N-[(2R,4R)-1'-methyl-2'-oxospiro[3,4-dihydrochromene-2,5'-azepane]-4-yl]-1H-pyrazole-5-carboxamide?
The InChIKey is AWFJVZITKCWKFM-AUUYWEPGSA-N. The full InChI is InChI=1S/C19H21ClN4O3/c1-24-9-8-19(7-6-16(24)25)10-14(12-4-2-3-5-15(12)27-19)22-18(26)17-13(20)11-21-23-17/h2-5,11,14H,6-10H2,1H3,(H,21,23)(H,22,26)/t14-,19-/m1/s1.
What are the key properties of 4-chloro-N-[(2R,4R)-1'-methyl-2'-oxospiro[3,4-dihydrochromene-2,5'-azepane]-4-yl]-1H-pyrazole-5-carboxamide?
4-chloro-N-[(2R,4R)-1'-methyl-2'-oxospiro[3,4-dihydrochromene-2,5'-azepane]-4-yl]-1H-pyrazole-5-carboxamide has a molecular weight of 388.86 g/mol, XLogP of 2.70, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(2R,4R)-1'-methyl-2'-oxospiro[3,4-dihydrochromene-2,5'-azepane]-4-yl]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 51598875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).