N-[(2S)-4-methyl-1-(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)-1-oxopentan-2-yl]acetamide

C22H30N4O2 — CID 146046597

IUPACN-[(2S)-4-methyl-1-(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)-1-oxopentan-2-yl]acetamide
SMILESCC(=O)N[C@@H](CC(C)C)C(=O)N1CCc2nn(C)c(-c3ccccc3)c2CC1
InChIInChI=1S/C22H30N4O2/c1-15(2)14-20(23-16(3)27)22(28)26-12-10-18-19(11-13-26)24-25(4)21(18)17-8-6-5-7-9-17/h5-9,15,20H,10-14H2,1-4H3,(H,23,27)/t20-/m0/s1
InChIKeyCFBNSAQPQJEUMZ-FQEVSTJZSA-N
MW382.51 g/mol
LogP2.57
Rot. Bonds5

About N-[(2S)-4-methyl-1-(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)-1-oxopentan-2-yl]acetamide

N-[(2S)-4-methyl-1-(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)-1-oxopentan-2-yl]acetamide (PubChem CID 146046597) has the molecular formula C22H30N4O2 and a molecular weight of 382.51 g/mol. Its IUPAC name is N-[(2S)-4-methyl-1-(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)-1-oxopentan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2S)-4-methyl-1-(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)-1-oxopentan-2-yl]acetamide
PubChem CID146046597
Molecular FormulaC22H30N4O2
Molecular Weight382.51 g/mol
Exact Mass382.24
IUPAC NameN-[(2S)-4-methyl-1-(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)-1-oxopentan-2-yl]acetamide
SMILESCC(=O)N[C@@H](CC(C)C)C(=O)N1CCc2nn(C)c(-c3ccccc3)c2CC1
InChIInChI=1S/C22H30N4O2/c1-15(2)14-20(23-16(3)27)22(28)26-12-10-18-19(11-13-26)24-25(4)21(18)17-8-6-5-7-9-17/h5-9,15,20H,10-14H2,1-4H3,(H,23,27)/t20-/m0/s1
InChIKeyCFBNSAQPQJEUMZ-FQEVSTJZSA-N
XLogP2.57
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.51
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)-2-pyrazol-1-ylbutan-1-one
CID 154565214
[1-(methoxymethyl)cyclobutyl]-(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)methanone
CID 154571195
(3-methyloxetan-3-yl)-(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)methanone
CID 154568245
(1-cyclopropylpyrrol-2-yl)-(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)methanone
CID 154567570
2-(5-amino-3-methylpyrazol-1-yl)-1-(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)ethanone
CID 154565150
N-[4-methyl-1-oxo-1-(3-oxo-4-phenylpiperazin-1-yl)pentan-2-yl]acetamide
CID 78087226
(4S)-4-acetamido-5-oxo-5-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)pentanamide
CID 146046591
N-[(2S)-4-methyl-1-oxo-1-pyrrolidin-1-ylpentan-2-yl]-2-phenylacetamide
CID 110351358
N-[(2S)-4-methyl-1-oxo-1-spiro[1,3-dihydroindene-2,3'-pyrrolidine]-1'-ylpentan-2-yl]acetamide
CID 122138775
(2-methyl-3-phenyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl)-quinolin-2-ylmethanone
CID 146457223
N-methyl-5-[(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)methyl]-1,2,4-oxadiazole-3-carboxamide
CID 154570688
(2S)-2-(methylamino)-1-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)propan-1-one;hydrochloride
CID 154924181

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-4-methyl-1-(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)-1-oxopentan-2-yl]acetamide?
The IUPAC name of N-[(2S)-4-methyl-1-(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)-1-oxopentan-2-yl]acetamide (CID 146046597) is N-[(2S)-4-methyl-1-(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)-1-oxopentan-2-yl]acetamide.
What is the SMILES notation for N-[(2S)-4-methyl-1-(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)-1-oxopentan-2-yl]acetamide?
The canonical SMILES for N-[(2S)-4-methyl-1-(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)-1-oxopentan-2-yl]acetamide is CC(=O)N[C@@H](CC(C)C)C(=O)N1CCc2nn(C)c(-c3ccccc3)c2CC1.
What is the InChIKey of N-[(2S)-4-methyl-1-(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)-1-oxopentan-2-yl]acetamide?
The InChIKey is CFBNSAQPQJEUMZ-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H30N4O2/c1-15(2)14-20(23-16(3)27)22(28)26-12-10-18-19(11-13-26)24-25(4)21(18)17-8-6-5-7-9-17/h5-9,15,20H,10-14H2,1-4H3,(H,23,27)/t20-/m0/s1.
What are the key properties of N-[(2S)-4-methyl-1-(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)-1-oxopentan-2-yl]acetamide?
N-[(2S)-4-methyl-1-(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)-1-oxopentan-2-yl]acetamide has a molecular weight of 382.51 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-4-methyl-1-(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)-1-oxopentan-2-yl]acetamide is sourced from PubChem (CID 146046597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).