N-[(1R,6S,7S,8R)-8-(4-methoxyphenyl)-7-bicyclo[4.2.0]octanyl]-4-(1,2,4-triazol-1-yl)butanamide

C21H28N4O2 — CID 92596564

IUPACN-[(1R,6S,7S,8R)-8-(4-methoxyphenyl)-7-bicyclo[4.2.0]octanyl]-4-(1,2,4-triazol-1-yl)butanamide
SMILESCOc1ccc([C@H]2[C@@H]3CCCC[C@@H]3[C@@H]2NC(=O)CCCn2cncn2)cc1
InChIInChI=1S/C21H28N4O2/c1-27-16-10-8-15(9-11-16)20-17-5-2-3-6-18(17)21(20)24-19(26)7-4-12-25-14-22-13-23-25/h8-11,13-14,17-18,20-21H,2-7,12H2,1H3,(H,24,26)/t17-,18+,20+,21+/m1/s1
InChIKeySZFNOUNOEZWEIX-ZFMNYDKASA-N
MW368.48 g/mol
LogP3.16
Rot. Bonds7

About N-[(1R,6S,7S,8R)-8-(4-methoxyphenyl)-7-bicyclo[4.2.0]octanyl]-4-(1,2,4-triazol-1-yl)butanamide

N-[(1R,6S,7S,8R)-8-(4-methoxyphenyl)-7-bicyclo[4.2.0]octanyl]-4-(1,2,4-triazol-1-yl)butanamide (PubChem CID 92596564) has the molecular formula C21H28N4O2 and a molecular weight of 368.48 g/mol. Its IUPAC name is N-[(1R,6S,7S,8R)-8-(4-methoxyphenyl)-7-bicyclo[4.2.0]octanyl]-4-(1,2,4-triazol-1-yl)butanamide.

Molecular Properties

Compound NameN-[(1R,6S,7S,8R)-8-(4-methoxyphenyl)-7-bicyclo[4.2.0]octanyl]-4-(1,2,4-triazol-1-yl)butanamide
PubChem CID92596564
Molecular FormulaC21H28N4O2
Molecular Weight368.48 g/mol
Exact Mass368.22
IUPAC NameN-[(1R,6S,7S,8R)-8-(4-methoxyphenyl)-7-bicyclo[4.2.0]octanyl]-4-(1,2,4-triazol-1-yl)butanamide
SMILESCOc1ccc([C@H]2[C@@H]3CCCC[C@@H]3[C@@H]2NC(=O)CCCn2cncn2)cc1
InChIInChI=1S/C21H28N4O2/c1-27-16-10-8-15(9-11-16)20-17-5-2-3-6-18(17)21(20)24-19(26)7-4-12-25-14-22-13-23-25/h8-11,13-14,17-18,20-21H,2-7,12H2,1H3,(H,24,26)/t17-,18+,20+,21+/m1/s1
InChIKeySZFNOUNOEZWEIX-ZFMNYDKASA-N
XLogP3.16
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1R,5R,6R,7R)-7-phenyl-6-bicyclo[3.2.0]heptanyl]-3-(1,2,4-triazol-1-yl)propanamide
CID 126417156
N-[(1S,6R,7S,8R)-8-(4-methoxyphenyl)-7-bicyclo[4.2.0]octanyl]-3-pyridin-3-ylpropanamide
CID 92596571
N-[(1R,6S,7S,8R)-8-(4-methoxyphenyl)-7-bicyclo[4.2.0]octanyl]-3-pyridin-3-ylpropanamide
CID 92596568
N-[(1R,6S,7S,8R)-8-(4-methoxyphenyl)-7-bicyclo[4.2.0]octanyl]-2-(3-methyl-6-oxopyridazin-1-yl)acetamide
CID 92555926
N-[(1S,2S)-2-hydroxycyclooctyl]-4-(1,2,4-triazol-1-yl)butanamide
CID 154565061
1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
CID 51075790
N-(cyclooctylmethyl)-4-(1,2,4-triazol-1-yl)butanamide
CID 87042127
N-[(3S,4R)-3-methoxyoxan-4-yl]-4-(1,2,4-triazol-1-yl)butanamide
CID 91770644
N-(1-hydroxy-2-oxopiperidin-3-yl)-4-(1,2,4-triazol-1-yl)butanamide
CID 155937779
4-(3,5-dimethylpyrazol-1-yl)-N-[(6R,7S)-7-phenyl-6-bicyclo[3.2.0]heptanyl]butanamide
CID 46956350
N-[(1R,2R,3R)-2-hydroxy-3-pyrrolidin-1-ylcyclohexyl]-4-(1,2,4-triazol-1-yl)butanamide
CID 110127909
N-methyl-4-(1,2,4-triazol-1-yl)butanamide
CID 61037544

Frequently Asked Questions

What is the IUPAC name of N-[(1R,6S,7S,8R)-8-(4-methoxyphenyl)-7-bicyclo[4.2.0]octanyl]-4-(1,2,4-triazol-1-yl)butanamide?
The IUPAC name of N-[(1R,6S,7S,8R)-8-(4-methoxyphenyl)-7-bicyclo[4.2.0]octanyl]-4-(1,2,4-triazol-1-yl)butanamide (CID 92596564) is N-[(1R,6S,7S,8R)-8-(4-methoxyphenyl)-7-bicyclo[4.2.0]octanyl]-4-(1,2,4-triazol-1-yl)butanamide.
What is the SMILES notation for N-[(1R,6S,7S,8R)-8-(4-methoxyphenyl)-7-bicyclo[4.2.0]octanyl]-4-(1,2,4-triazol-1-yl)butanamide?
The canonical SMILES for N-[(1R,6S,7S,8R)-8-(4-methoxyphenyl)-7-bicyclo[4.2.0]octanyl]-4-(1,2,4-triazol-1-yl)butanamide is COc1ccc([C@H]2[C@@H]3CCCC[C@@H]3[C@@H]2NC(=O)CCCn2cncn2)cc1.
What is the InChIKey of N-[(1R,6S,7S,8R)-8-(4-methoxyphenyl)-7-bicyclo[4.2.0]octanyl]-4-(1,2,4-triazol-1-yl)butanamide?
The InChIKey is SZFNOUNOEZWEIX-ZFMNYDKASA-N. The full InChI is InChI=1S/C21H28N4O2/c1-27-16-10-8-15(9-11-16)20-17-5-2-3-6-18(17)21(20)24-19(26)7-4-12-25-14-22-13-23-25/h8-11,13-14,17-18,20-21H,2-7,12H2,1H3,(H,24,26)/t17-,18+,20+,21+/m1/s1.
What are the key properties of N-[(1R,6S,7S,8R)-8-(4-methoxyphenyl)-7-bicyclo[4.2.0]octanyl]-4-(1,2,4-triazol-1-yl)butanamide?
N-[(1R,6S,7S,8R)-8-(4-methoxyphenyl)-7-bicyclo[4.2.0]octanyl]-4-(1,2,4-triazol-1-yl)butanamide has a molecular weight of 368.48 g/mol, XLogP of 3.16, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,6S,7S,8R)-8-(4-methoxyphenyl)-7-bicyclo[4.2.0]octanyl]-4-(1,2,4-triazol-1-yl)butanamide is sourced from PubChem (CID 92596564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).