benzyl N-[(7R)-8-oxo-9-propan-2-yl-3,6,7,10-tetrahydropyrazolo[5,4-i][2]benzazepin-7-yl]carbamate

C22H24N4O3 — CID 59732012

IUPACbenzyl N-[(7R)-8-oxo-9-propan-2-yl-3,6,7,10-tetrahydropyrazolo[5,4-i][2]benzazepin-7-yl]carbamate
SMILESCC(C)N1Cc2c(ccc3[nH]ncc23)C[C@@H](NC(=O)OCc2ccccc2)C1=O
InChIInChI=1S/C22H24N4O3/c1-14(2)26-12-18-16(8-9-19-17(18)11-23-25-19)10-20(21(26)27)24-22(28)29-13-15-6-4-3-5-7-15/h3-9,11,14,20H,10,12-13H2,1-2H3,(H,23,25)(H,24,28)/t20-/m1/s1
InChIKeyKMFGBWGGIMSCGX-HXUWFJFHSA-N
MW392.46 g/mol
LogP3.15
Rot. Bonds4

About benzyl N-[(7R)-8-oxo-9-propan-2-yl-3,6,7,10-tetrahydropyrazolo[5,4-i][2]benzazepin-7-yl]carbamate

benzyl N-[(7R)-8-oxo-9-propan-2-yl-3,6,7,10-tetrahydropyrazolo[5,4-i][2]benzazepin-7-yl]carbamate (PubChem CID 59732012) has the molecular formula C22H24N4O3 and a molecular weight of 392.46 g/mol. Its IUPAC name is benzyl N-[(7R)-8-oxo-9-propan-2-yl-3,6,7,10-tetrahydropyrazolo[5,4-i][2]benzazepin-7-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(7R)-8-oxo-9-propan-2-yl-3,6,7,10-tetrahydropyrazolo[5,4-i][2]benzazepin-7-yl]carbamate
PubChem CID59732012
Molecular FormulaC22H24N4O3
Molecular Weight392.46 g/mol
Exact Mass392.18
IUPAC Namebenzyl N-[(7R)-8-oxo-9-propan-2-yl-3,6,7,10-tetrahydropyrazolo[5,4-i][2]benzazepin-7-yl]carbamate
SMILESCC(C)N1Cc2c(ccc3[nH]ncc23)C[C@@H](NC(=O)OCc2ccccc2)C1=O
InChIInChI=1S/C22H24N4O3/c1-14(2)26-12-18-16(8-9-19-17(18)11-23-25-19)10-20(21(26)27)24-22(28)29-13-15-6-4-3-5-7-15/h3-9,11,14,20H,10,12-13H2,1-2H3,(H,23,25)(H,24,28)/t20-/m1/s1
InChIKeyKMFGBWGGIMSCGX-HXUWFJFHSA-N
XLogP3.15
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl N-[(7R)-8-oxo-9-(2-pyrrolidin-1-ylethyl)-3,6,7,10-tetrahydropyrazolo[5,4-i][2]benzazepin-7-yl]carbamate
CID 59731900
benzyl N-[(7R)-9-(2-morpholin-4-ylethyl)-8-oxo-3,6,7,10-tetrahydropyrazolo[5,4-i][2]benzazepin-7-yl]carbamate
CID 59732005
benzyl N-[(12R)-13-oxo-14-(2-pyrrolidin-1-ylethyl)-4,5,14-triazatricyclo[7.6.0.02,6]pentadeca-1(9),2(6),3,7-tetraen-12-yl]carbamate
CID 143228228
N-[(7R)-8-methylidene-9-[(1R)-1-phenylethyl]-3,6,7,10-tetrahydropyrazolo[5,4-i][2]benzazepin-7-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide
CID 118183292
benzyl N-[(10R,12S)-14-(2-morpholin-4-ylethyl)-13-oxo-4,5,14-triazatetracyclo[7.6.0.02,6.010,12]pentadeca-1(9),2(6),3,7-tetraen-12-yl]carbamate
CID 163994246
benzyl N-[(4S)-3-oxo-1,2,4,5-tetrahydro-2-benzazepin-4-yl]carbamate
CID 163242520
benzyl N-[(3S)-1-amino-2-oxoazetidin-3-yl]carbamate
CID 13132707
4-(2-oxo-1,4-dihydroquinazolin-3-yl)-N-[(7R)-8-oxo-9-(2-piperidin-1-ylethyl)-3,6,7,10-tetrahydropyrazolo[5,4-i][2]benzazepin-7-yl]piperidine-1-carboxamide
CID 11977862
benzyl N-(1-methyl-2-oxopiperidin-3-yl)carbamate
CID 58782089
benzyl N-[(1S,2R,4S,5S)-4,5-dihydroxy-2-(phenylmethoxycarbonylamino)cyclohexyl]carbamate
CID 70892702
benzyl N-[3-(1H-indazol-5-ylamino)cyclobutyl]carbamate
CID 103393058
2-[2-oxo-3-(phenylmethoxycarbonylamino)azetidin-1-yl]acetic acid
CID 23213435

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(7R)-8-oxo-9-propan-2-yl-3,6,7,10-tetrahydropyrazolo[5,4-i][2]benzazepin-7-yl]carbamate?
The IUPAC name of benzyl N-[(7R)-8-oxo-9-propan-2-yl-3,6,7,10-tetrahydropyrazolo[5,4-i][2]benzazepin-7-yl]carbamate (CID 59732012) is benzyl N-[(7R)-8-oxo-9-propan-2-yl-3,6,7,10-tetrahydropyrazolo[5,4-i][2]benzazepin-7-yl]carbamate.
What is the SMILES notation for benzyl N-[(7R)-8-oxo-9-propan-2-yl-3,6,7,10-tetrahydropyrazolo[5,4-i][2]benzazepin-7-yl]carbamate?
The canonical SMILES for benzyl N-[(7R)-8-oxo-9-propan-2-yl-3,6,7,10-tetrahydropyrazolo[5,4-i][2]benzazepin-7-yl]carbamate is CC(C)N1Cc2c(ccc3[nH]ncc23)C[C@@H](NC(=O)OCc2ccccc2)C1=O.
What is the InChIKey of benzyl N-[(7R)-8-oxo-9-propan-2-yl-3,6,7,10-tetrahydropyrazolo[5,4-i][2]benzazepin-7-yl]carbamate?
The InChIKey is KMFGBWGGIMSCGX-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H24N4O3/c1-14(2)26-12-18-16(8-9-19-17(18)11-23-25-19)10-20(21(26)27)24-22(28)29-13-15-6-4-3-5-7-15/h3-9,11,14,20H,10,12-13H2,1-2H3,(H,23,25)(H,24,28)/t20-/m1/s1.
What are the key properties of benzyl N-[(7R)-8-oxo-9-propan-2-yl-3,6,7,10-tetrahydropyrazolo[5,4-i][2]benzazepin-7-yl]carbamate?
benzyl N-[(7R)-8-oxo-9-propan-2-yl-3,6,7,10-tetrahydropyrazolo[5,4-i][2]benzazepin-7-yl]carbamate has a molecular weight of 392.46 g/mol, XLogP of 3.15, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(7R)-8-oxo-9-propan-2-yl-3,6,7,10-tetrahydropyrazolo[5,4-i][2]benzazepin-7-yl]carbamate is sourced from PubChem (CID 59732012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).