N-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl]-2-[(1S)-3-oxo-1,2-dihydroisoindol-1-yl]acetamide

C22H20N4O4 — CID 97424959

IUPACN-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl]-2-[(1S)-3-oxo-1,2-dihydroisoindol-1-yl]acetamide
SMILESO=C(C[C@@H]1NC(=O)c2ccccc21)Nc1ccc2c(c1)C(=O)N1CCC[C@H]1C(=O)N2
InChIInChI=1S/C22H20N4O4/c27-19(11-17-13-4-1-2-5-14(13)20(28)25-17)23-12-7-8-16-15(10-12)22(30)26-9-3-6-18(26)21(29)24-16/h1-2,4-5,7-8,10,17-18H,3,6,9,11H2,(H,23,27)(H,24,29)(H,25,28)/t17-,18-/m0/s1
InChIKeyCWMFZNHYKHYNEK-ROUUACIJSA-N
MW404.43 g/mol
LogP2.06
Rot. Bonds3

About N-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl]-2-[(1S)-3-oxo-1,2-dihydroisoindol-1-yl]acetamide

N-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl]-2-[(1S)-3-oxo-1,2-dihydroisoindol-1-yl]acetamide (PubChem CID 97424959) has the molecular formula C22H20N4O4 and a molecular weight of 404.43 g/mol. Its IUPAC name is N-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl]-2-[(1S)-3-oxo-1,2-dihydroisoindol-1-yl]acetamide.

Molecular Properties

Compound NameN-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl]-2-[(1S)-3-oxo-1,2-dihydroisoindol-1-yl]acetamide
PubChem CID97424959
Molecular FormulaC22H20N4O4
Molecular Weight404.43 g/mol
Exact Mass404.15
IUPAC NameN-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl]-2-[(1S)-3-oxo-1,2-dihydroisoindol-1-yl]acetamide
SMILESO=C(C[C@@H]1NC(=O)c2ccccc21)Nc1ccc2c(c1)C(=O)N1CCC[C@H]1C(=O)N2
InChIInChI=1S/C22H20N4O4/c27-19(11-17-13-4-1-2-5-14(13)20(28)25-17)23-12-7-8-16-15(10-12)22(30)26-9-3-6-18(26)21(29)24-16/h1-2,4-5,7-8,10,17-18H,3,6,9,11H2,(H,23,27)(H,24,29)(H,25,28)/t17-,18-/m0/s1
InChIKeyCWMFZNHYKHYNEK-ROUUACIJSA-N
XLogP2.06
TPSA107.61 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.43
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze N-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl]-2-[(1S)-3-oxo-1,2-dihydroisoindol-1-yl]acetamide with MolForge

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Related Compounds

N-(6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl)acetamide
CID 71754883
N-[(6aR)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl]pyridine-2-carboxamide
CID 99871324
N-[(6aR)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl]-2,6-difluorobenzamide
CID 97265303
N-[(6aR)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl]-4-(1-methylindol-3-yl)butanamide
CID 99871349
N-[(6aR)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl]-5-[(3S)-dithiolan-3-yl]pentanamide
CID 99871028
N-(6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl)-6-(4-oxo-1,2,3-benzotriazin-3-yl)hexanamide
CID 75531874
N-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl]-6-(4-oxoquinazolin-3-yl)hexanamide
CID 71826606
N-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl]-1,6-dimethyl-2-oxopyridine-3-carboxamide
CID 97045623
2-[(1S)-3-oxo-1,2-dihydroisoindol-1-yl]-N-pyridin-4-ylacetamide
CID 96557176
(6aR)-2-chloro-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
CID 122561251
2-(3-oxo-1,2-dihydroisoindol-1-yl)-N-(2-oxo-1H-pyridin-4-yl)acetamide
CID 157016749
N-[(6aR)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide
CID 99871151

Frequently Asked Questions

What is the IUPAC name of N-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl]-2-[(1S)-3-oxo-1,2-dihydroisoindol-1-yl]acetamide?
The IUPAC name of N-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl]-2-[(1S)-3-oxo-1,2-dihydroisoindol-1-yl]acetamide (CID 97424959) is N-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl]-2-[(1S)-3-oxo-1,2-dihydroisoindol-1-yl]acetamide.
What is the SMILES notation for N-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl]-2-[(1S)-3-oxo-1,2-dihydroisoindol-1-yl]acetamide?
The canonical SMILES for N-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl]-2-[(1S)-3-oxo-1,2-dihydroisoindol-1-yl]acetamide is O=C(C[C@@H]1NC(=O)c2ccccc21)Nc1ccc2c(c1)C(=O)N1CCC[C@H]1C(=O)N2.
What is the InChIKey of N-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl]-2-[(1S)-3-oxo-1,2-dihydroisoindol-1-yl]acetamide?
The InChIKey is CWMFZNHYKHYNEK-ROUUACIJSA-N. The full InChI is InChI=1S/C22H20N4O4/c27-19(11-17-13-4-1-2-5-14(13)20(28)25-17)23-12-7-8-16-15(10-12)22(30)26-9-3-6-18(26)21(29)24-16/h1-2,4-5,7-8,10,17-18H,3,6,9,11H2,(H,23,27)(H,24,29)(H,25,28)/t17-,18-/m0/s1.
What are the key properties of N-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl]-2-[(1S)-3-oxo-1,2-dihydroisoindol-1-yl]acetamide?
N-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl]-2-[(1S)-3-oxo-1,2-dihydroisoindol-1-yl]acetamide has a molecular weight of 404.43 g/mol, XLogP of 2.06, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl]-2-[(1S)-3-oxo-1,2-dihydroisoindol-1-yl]acetamide is sourced from PubChem (CID 97424959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).