2-[(1-tert-butylsulfinylcyclopropyl)methyl]-N-[(4-chlorophenyl)methyl]-1-oxo-4,5-dihydro-3H-pyrrolo[1,2-a][1,4]diazepine-7-carboxamide

C24H30ClN3O3S — CID 170975183

IUPAC2-[(1-tert-butylsulfinylcyclopropyl)methyl]-N-[(4-chlorophenyl)methyl]-1-oxo-4,5-dihydro-3H-pyrrolo[1,2-a][1,4]diazepine-7-carboxamide
SMILESCC(C)(C)S(=O)C1(CN2CCCn3c(C(=O)NCc4ccc(Cl)cc4)ccc3C2=O)CC1
InChIInChI=1S/C24H30ClN3O3S/c1-23(2,3)32(31)24(11-12-24)16-27-13-4-14-28-19(9-10-20(28)22(27)30)21(29)26-15-17-5-7-18(25)8-6-17/h5-10H,4,11-16H2,1-3H3,(H,26,29)
InChIKeyAXUFLXXCOWSAKX-UHFFFAOYSA-N
MW476.04 g/mol
LogP4.00
Rot. Bonds6

About 2-[(1-tert-butylsulfinylcyclopropyl)methyl]-N-[(4-chlorophenyl)methyl]-1-oxo-4,5-dihydro-3H-pyrrolo[1,2-a][1,4]diazepine-7-carboxamide

2-[(1-tert-butylsulfinylcyclopropyl)methyl]-N-[(4-chlorophenyl)methyl]-1-oxo-4,5-dihydro-3H-pyrrolo[1,2-a][1,4]diazepine-7-carboxamide (PubChem CID 170975183) has the molecular formula C24H30ClN3O3S and a molecular weight of 476.04 g/mol. Its IUPAC name is 2-[(1-tert-butylsulfinylcyclopropyl)methyl]-N-[(4-chlorophenyl)methyl]-1-oxo-4,5-dihydro-3H-pyrrolo[1,2-a][1,4]diazepine-7-carboxamide.

Molecular Properties

Compound Name2-[(1-tert-butylsulfinylcyclopropyl)methyl]-N-[(4-chlorophenyl)methyl]-1-oxo-4,5-dihydro-3H-pyrrolo[1,2-a][1,4]diazepine-7-carboxamide
PubChem CID170975183
Molecular FormulaC24H30ClN3O3S
Molecular Weight476.04 g/mol
Exact Mass475.17
IUPAC Name2-[(1-tert-butylsulfinylcyclopropyl)methyl]-N-[(4-chlorophenyl)methyl]-1-oxo-4,5-dihydro-3H-pyrrolo[1,2-a][1,4]diazepine-7-carboxamide
SMILESCC(C)(C)S(=O)C1(CN2CCCn3c(C(=O)NCc4ccc(Cl)cc4)ccc3C2=O)CC1
InChIInChI=1S/C24H30ClN3O3S/c1-23(2,3)32(31)24(11-12-24)16-27-13-4-14-28-19(9-10-20(28)22(27)30)21(29)26-15-17-5-7-18(25)8-6-17/h5-10H,4,11-16H2,1-3H3,(H,26,29)
InChIKeyAXUFLXXCOWSAKX-UHFFFAOYSA-N
XLogP4.00
TPSA71.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.04
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(1-tert-butylsulfinylcyclopropyl)methyl]-N-[(4-chlorophenyl)methyl]-1-oxo-4,5-dihydro-3H-pyrrolo[1,2-a][1,4]diazepine-7-carboxamide with MolForge

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Related Compounds

N-[(4-chlorophenyl)methyl]-2-[[1-(4-hydroxy-2-methylbutan-2-yl)sulfinylcyclopropyl]methyl]-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazine-6-carboxamide
CID 170974977
N-[(4-chlorophenyl)methyl]-8-fluoro-2-[[1-(1-hydroxy-2-methylpropan-2-yl)sulfinylcyclopropyl]methyl]-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazine-6-carboxamide
CID 170975187
N-[(4-chlorophenyl)methyl]-2-[[1-(3,4-dihydroxy-2-methylbutan-2-yl)sulfinylcyclopropyl]methyl]-7-methyl-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazine-6-carboxamide;ethane
CID 170975160
7-[[1-[1-[(2-amino-3-hydroxybutanoyl)amino]-2-methylpropan-2-yl]sulfinylcyclopropyl]methyl]-N-[(4-chlorophenyl)methyl]-8-oxo-5,6-dihydroimidazo[1,5-a]pyrazine-3-carboxamide
CID 170975123
1-[[7-[(4-chlorophenyl)methylcarbamoyl]-1,6-dioxo-3,4-dihydropyrido[1,2-a]pyrazin-2-yl]methyl]cyclopropane-1-carboxylic acid
CID 146441940
ethyl 1-[[7-[(4-chlorophenyl)methylcarbamoyl]-1,6-dioxo-3,4-dihydropyrido[1,2-a]pyrazin-2-yl]methyl]cyclopropane-1-carboxylate
CID 153461526
N-[(4-chlorophenyl)methyl]-2-[[1-(4-hydroxy-2-methylbutan-2-yl)sulfanylcyclopropyl]methyl]-8-methyl-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazine-6-carboxamide
CID 170975001
2-[2-[acetyl(methyl)amino]ethyl]-N-[(4-chlorophenyl)methyl]-1,6-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide
CID 153461477
7-[[1-[1-[(2-aminoacetyl)amino]-2-methylpropan-2-yl]sulfanylcyclopropyl]methyl]-N-[(4-chlorophenyl)methyl]-8-oxo-5,6-dihydroimidazo[1,5-a]pyrazine-3-carboxamide;benzene
CID 170974973
5-[(4-chlorophenyl)methyl]-N-[(4-ethoxyphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
CID 20964812
2-[(1-methoxycyclopropyl)methyl]-N-[(4-methylphenyl)methyl]-1,6-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide
CID 157161218
N-[(4-chlorophenyl)methyl]-2,2-dimethyl-3-oxo-3-pyrrolidin-1-ylpropanamide
CID 108958370

Frequently Asked Questions

What is the IUPAC name of 2-[(1-tert-butylsulfinylcyclopropyl)methyl]-N-[(4-chlorophenyl)methyl]-1-oxo-4,5-dihydro-3H-pyrrolo[1,2-a][1,4]diazepine-7-carboxamide?
The IUPAC name of 2-[(1-tert-butylsulfinylcyclopropyl)methyl]-N-[(4-chlorophenyl)methyl]-1-oxo-4,5-dihydro-3H-pyrrolo[1,2-a][1,4]diazepine-7-carboxamide (CID 170975183) is 2-[(1-tert-butylsulfinylcyclopropyl)methyl]-N-[(4-chlorophenyl)methyl]-1-oxo-4,5-dihydro-3H-pyrrolo[1,2-a][1,4]diazepine-7-carboxamide.
What is the SMILES notation for 2-[(1-tert-butylsulfinylcyclopropyl)methyl]-N-[(4-chlorophenyl)methyl]-1-oxo-4,5-dihydro-3H-pyrrolo[1,2-a][1,4]diazepine-7-carboxamide?
The canonical SMILES for 2-[(1-tert-butylsulfinylcyclopropyl)methyl]-N-[(4-chlorophenyl)methyl]-1-oxo-4,5-dihydro-3H-pyrrolo[1,2-a][1,4]diazepine-7-carboxamide is CC(C)(C)S(=O)C1(CN2CCCn3c(C(=O)NCc4ccc(Cl)cc4)ccc3C2=O)CC1.
What is the InChIKey of 2-[(1-tert-butylsulfinylcyclopropyl)methyl]-N-[(4-chlorophenyl)methyl]-1-oxo-4,5-dihydro-3H-pyrrolo[1,2-a][1,4]diazepine-7-carboxamide?
The InChIKey is AXUFLXXCOWSAKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClN3O3S/c1-23(2,3)32(31)24(11-12-24)16-27-13-4-14-28-19(9-10-20(28)22(27)30)21(29)26-15-17-5-7-18(25)8-6-17/h5-10H,4,11-16H2,1-3H3,(H,26,29).
What are the key properties of 2-[(1-tert-butylsulfinylcyclopropyl)methyl]-N-[(4-chlorophenyl)methyl]-1-oxo-4,5-dihydro-3H-pyrrolo[1,2-a][1,4]diazepine-7-carboxamide?
2-[(1-tert-butylsulfinylcyclopropyl)methyl]-N-[(4-chlorophenyl)methyl]-1-oxo-4,5-dihydro-3H-pyrrolo[1,2-a][1,4]diazepine-7-carboxamide has a molecular weight of 476.04 g/mol, XLogP of 4.00, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-tert-butylsulfinylcyclopropyl)methyl]-N-[(4-chlorophenyl)methyl]-1-oxo-4,5-dihydro-3H-pyrrolo[1,2-a][1,4]diazepine-7-carboxamide is sourced from PubChem (CID 170975183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).