N-(6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl)-2,4-dimethoxybenzamide

C21H21N3O5 — CID 71754457

IUPACN-(6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl)-2,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)Nc2ccc3c(c2)C(=O)N2CCCC2C(=O)N3)c(OC)c1
InChIInChI=1S/C21H21N3O5/c1-28-13-6-7-14(18(11-13)29-2)19(25)22-12-5-8-16-15(10-12)21(27)24-9-3-4-17(24)20(26)23-16/h5-8,10-11,17H,3-4,9H2,1-2H3,(H,22,25)(H,23,26)
InChIKeySORMTSCRRRQNPP-UHFFFAOYSA-N
MW395.42 g/mol
LogP2.51
Rot. Bonds4

About N-(6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl)-2,4-dimethoxybenzamide

N-(6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl)-2,4-dimethoxybenzamide (PubChem CID 71754457) has the molecular formula C21H21N3O5 and a molecular weight of 395.42 g/mol. Its IUPAC name is N-(6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl)-2,4-dimethoxybenzamide.

Molecular Properties

Compound NameN-(6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl)-2,4-dimethoxybenzamide
PubChem CID71754457
Molecular FormulaC21H21N3O5
Molecular Weight395.42 g/mol
Exact Mass395.15
IUPAC NameN-(6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl)-2,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)Nc2ccc3c(c2)C(=O)N2CCCC2C(=O)N3)c(OC)c1
InChIInChI=1S/C21H21N3O5/c1-28-13-6-7-14(18(11-13)29-2)19(25)22-12-5-8-16-15(10-12)21(27)24-9-3-4-17(24)20(26)23-16/h5-8,10-11,17H,3-4,9H2,1-2H3,(H,22,25)(H,23,26)
InChIKeySORMTSCRRRQNPP-UHFFFAOYSA-N
XLogP2.51
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-(6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl)-2,4-dimethoxybenzamide with MolForge

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Related Compounds

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
N-(6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl)acetamide
CID 71754883
N-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 97046094
(E)-3-(3,4-dimethoxyphenyl)-N-(6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl)prop-2-enamide
CID 71755023
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]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide
CID 99871151
N-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl]-4-(tetrazol-1-yl)benzamide
CID 71826615
N-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl]-4-(5-methyltetrazol-1-yl)benzamide
CID 91903490
2,4-dimethoxy-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)benzamide
CID 17392422
2,4-dimethoxy-N-[3-methoxy-4-(2-oxopyrrolidin-1-yl)phenyl]benzamide
CID 7686728
(3aS)-7-methoxy-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-4-one
CID 135040177
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

Frequently Asked Questions

What is the IUPAC name of N-(6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl)-2,4-dimethoxybenzamide?
The IUPAC name of N-(6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl)-2,4-dimethoxybenzamide (CID 71754457) is N-(6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl)-2,4-dimethoxybenzamide.
What is the SMILES notation for N-(6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl)-2,4-dimethoxybenzamide?
The canonical SMILES for N-(6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl)-2,4-dimethoxybenzamide is COc1ccc(C(=O)Nc2ccc3c(c2)C(=O)N2CCCC2C(=O)N3)c(OC)c1.
What is the InChIKey of N-(6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl)-2,4-dimethoxybenzamide?
The InChIKey is SORMTSCRRRQNPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O5/c1-28-13-6-7-14(18(11-13)29-2)19(25)22-12-5-8-16-15(10-12)21(27)24-9-3-4-17(24)20(26)23-16/h5-8,10-11,17H,3-4,9H2,1-2H3,(H,22,25)(H,23,26).
What are the key properties of N-(6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl)-2,4-dimethoxybenzamide?
N-(6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl)-2,4-dimethoxybenzamide has a molecular weight of 395.42 g/mol, XLogP of 2.51, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl)-2,4-dimethoxybenzamide is sourced from PubChem (CID 71754457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).