N-[(2S,4S)-1'-ethyl-2'-oxospiro[3,4-dihydrochromene-2,5'-azepane]-4-yl]-4-(1,2,4-triazol-1-yl)butanamide

C22H29N5O3 — CID 51595179

IUPACN-[(2S,4S)-1'-ethyl-2'-oxospiro[3,4-dihydrochromene-2,5'-azepane]-4-yl]-4-(1,2,4-triazol-1-yl)butanamide
SMILESCCN1CC[C@@]2(CCC1=O)C[C@H](NC(=O)CCCn1cncn1)c1ccccc1O2
InChIInChI=1S/C22H29N5O3/c1-2-26-13-11-22(10-9-21(26)29)14-18(17-6-3-4-7-19(17)30-22)25-20(28)8-5-12-27-16-23-15-24-27/h3-4,6-7,15-16,18H,2,5,8-14H2,1H3,(H,25,28)/t18-,22-/m0/s1
InChIKeyCOUUPZGLGKUFFW-AVRDEDQJSA-N
MW411.51 g/mol
LogP2.47
Rot. Bonds6

About N-[(2S,4S)-1'-ethyl-2'-oxospiro[3,4-dihydrochromene-2,5'-azepane]-4-yl]-4-(1,2,4-triazol-1-yl)butanamide

N-[(2S,4S)-1'-ethyl-2'-oxospiro[3,4-dihydrochromene-2,5'-azepane]-4-yl]-4-(1,2,4-triazol-1-yl)butanamide (PubChem CID 51595179) has the molecular formula C22H29N5O3 and a molecular weight of 411.51 g/mol. Its IUPAC name is N-[(2S,4S)-1'-ethyl-2'-oxospiro[3,4-dihydrochromene-2,5'-azepane]-4-yl]-4-(1,2,4-triazol-1-yl)butanamide.

Molecular Properties

Compound NameN-[(2S,4S)-1'-ethyl-2'-oxospiro[3,4-dihydrochromene-2,5'-azepane]-4-yl]-4-(1,2,4-triazol-1-yl)butanamide
PubChem CID51595179
Molecular FormulaC22H29N5O3
Molecular Weight411.51 g/mol
Exact Mass411.23
IUPAC NameN-[(2S,4S)-1'-ethyl-2'-oxospiro[3,4-dihydrochromene-2,5'-azepane]-4-yl]-4-(1,2,4-triazol-1-yl)butanamide
SMILESCCN1CC[C@@]2(CCC1=O)C[C@H](NC(=O)CCCn1cncn1)c1ccccc1O2
InChIInChI=1S/C22H29N5O3/c1-2-26-13-11-22(10-9-21(26)29)14-18(17-6-3-4-7-19(17)30-22)25-20(28)8-5-12-27-16-23-15-24-27/h3-4,6-7,15-16,18H,2,5,8-14H2,1H3,(H,25,28)/t18-,22-/m0/s1
InChIKeyCOUUPZGLGKUFFW-AVRDEDQJSA-N
XLogP2.47
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1'-ethyl-2'-oxospiro[3,4-dihydrochromene-2,5'-azepane]-4-yl)-2-(tetrazol-1-yl)acetamide
CID 46961198
2-(2,4-dioxopyrimidin-1-yl)-N-[(2R,4R)-1'-ethyl-2'-oxospiro[3,4-dihydrochromene-2,5'-azepane]-4-yl]acetamide
CID 95794775
N-(1'-ethyl-2'-oxospiro[3,4-dihydrochromene-2,5'-azepane]-4-yl)thiophene-2-carboxamide
CID 110212898
N-(1'-methyl-2'-oxospiro[3,4-dihydrochromene-2,5'-azepane]-4-yl)-2-pyridin-4-ylacetamide
CID 110212852
N-(1'-ethyl-2'-oxospiro[3,4-dihydrochromene-2,5'-azepane]-4-yl)-1,2-dimethylbenzimidazole-5-carboxamide
CID 110212914
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
2-(2-oxopyrrolidin-1-yl)-N-[(4S)-spiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-yl]acetamide
CID 99626194
1-[(4S)-spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]-3-[(2R)-1-(1,2,4-triazol-1-yl)propan-2-yl]urea
CID 97088082
3,3,3-trifluoro-N-(1'-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl)propanamide
CID 131643090
N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-3-(1,2,4-triazol-1-yl)propanamide
CID 31336256
N-methyl-N-[2-[(1'-methyl-2'-oxospiro[3,4-dihydrochromene-2,5'-azepane]-4-yl)amino]-2-oxoethyl]furan-2-carboxamide
CID 110212869
2-(3,6-dioxo-1H-pyridazin-2-yl)-N-[(4R)-1'-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]acetamide
CID 9264917

Frequently Asked Questions

What is the IUPAC name of N-[(2S,4S)-1'-ethyl-2'-oxospiro[3,4-dihydrochromene-2,5'-azepane]-4-yl]-4-(1,2,4-triazol-1-yl)butanamide?
The IUPAC name of N-[(2S,4S)-1'-ethyl-2'-oxospiro[3,4-dihydrochromene-2,5'-azepane]-4-yl]-4-(1,2,4-triazol-1-yl)butanamide (CID 51595179) is N-[(2S,4S)-1'-ethyl-2'-oxospiro[3,4-dihydrochromene-2,5'-azepane]-4-yl]-4-(1,2,4-triazol-1-yl)butanamide.
What is the SMILES notation for N-[(2S,4S)-1'-ethyl-2'-oxospiro[3,4-dihydrochromene-2,5'-azepane]-4-yl]-4-(1,2,4-triazol-1-yl)butanamide?
The canonical SMILES for N-[(2S,4S)-1'-ethyl-2'-oxospiro[3,4-dihydrochromene-2,5'-azepane]-4-yl]-4-(1,2,4-triazol-1-yl)butanamide is CCN1CC[C@@]2(CCC1=O)C[C@H](NC(=O)CCCn1cncn1)c1ccccc1O2.
What is the InChIKey of N-[(2S,4S)-1'-ethyl-2'-oxospiro[3,4-dihydrochromene-2,5'-azepane]-4-yl]-4-(1,2,4-triazol-1-yl)butanamide?
The InChIKey is COUUPZGLGKUFFW-AVRDEDQJSA-N. The full InChI is InChI=1S/C22H29N5O3/c1-2-26-13-11-22(10-9-21(26)29)14-18(17-6-3-4-7-19(17)30-22)25-20(28)8-5-12-27-16-23-15-24-27/h3-4,6-7,15-16,18H,2,5,8-14H2,1H3,(H,25,28)/t18-,22-/m0/s1.
What are the key properties of N-[(2S,4S)-1'-ethyl-2'-oxospiro[3,4-dihydrochromene-2,5'-azepane]-4-yl]-4-(1,2,4-triazol-1-yl)butanamide?
N-[(2S,4S)-1'-ethyl-2'-oxospiro[3,4-dihydrochromene-2,5'-azepane]-4-yl]-4-(1,2,4-triazol-1-yl)butanamide has a molecular weight of 411.51 g/mol, XLogP of 2.47, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,4S)-1'-ethyl-2'-oxospiro[3,4-dihydrochromene-2,5'-azepane]-4-yl]-4-(1,2,4-triazol-1-yl)butanamide is sourced from PubChem (CID 51595179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).