4-[(2-bromo-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl)amino]-4-oxobutanoic acid

C16H16BrN3O5 — CID 73148948

IUPAC4-[(2-bromo-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl)amino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)NC1CCN2C(=O)c3cc(Br)ccc3NC(=O)C12
InChIInChI=1S/C16H16BrN3O5/c17-8-1-2-10-9(7-8)16(25)20-6-5-11(14(20)15(24)19-10)18-12(21)3-4-13(22)23/h1-2,7,11,14H,3-6H2,(H,18,21)(H,19,24)(H,22,23)
InChIKeyGUMAJKSMJBSGGO-UHFFFAOYSA-N
MW410.22 g/mol
LogP0.97
Rot. Bonds4

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

4-[(2-bromo-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl)amino]-4-oxobutanoic acid (PubChem CID 73148948) has the molecular formula C16H16BrN3O5 and a molecular weight of 410.22 g/mol. Its IUPAC name is 4-[(2-bromo-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(2-bromo-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl)amino]-4-oxobutanoic acid
PubChem CID73148948
Molecular FormulaC16H16BrN3O5
Molecular Weight410.22 g/mol
Exact Mass409.03
IUPAC Name4-[(2-bromo-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl)amino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)NC1CCN2C(=O)c3cc(Br)ccc3NC(=O)C12
InChIInChI=1S/C16H16BrN3O5/c17-8-1-2-10-9(7-8)16(25)20-6-5-11(14(20)15(24)19-10)18-12(21)3-4-13(22)23/h1-2,7,11,14H,3-6H2,(H,18,21)(H,19,24)(H,22,23)
InChIKeyGUMAJKSMJBSGGO-UHFFFAOYSA-N
XLogP0.97
TPSA115.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.22
LogP ≤ 50.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

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Related Compounds

4-[[(6aS,7S)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]amino]-4-oxobutanoic acid
CID 11941416
4-[[(6aS,7S)-2-[(E)-2-(4-hydroxyphenyl)ethenyl]-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]amino]-4-oxobutanoic acid
CID 11941533
N-[(6aS,7S)-2-bromo-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]thiophene-2-carboxamide
CID 11941858
2-[2-[[2-(2,4-dimethoxyphenyl)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]amino]-2-oxoethoxy]acetic acid
CID 73148099
N-[(6aS,8S)-2-bromo-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]-2-methylsulfanylacetamide
CID 9424299
1-[(6aS,7S)-2-[(E)-2-(4-hydroxyphenyl)ethenyl]-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]-3-propan-2-ylurea
CID 26763207
N-[(6aS,7S)-6,11-dioxo-2-thiophen-3-yl-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]cyclopentanecarboxamide
CID 11941496
N-[(6aS,7S)-2-(2-fluorophenyl)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]cyclopentanecarboxamide
CID 11941465
(6aS)-2-bromo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-6,12-dione
CID 7333265
1-[(6aS,8S)-2-bromo-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]-3-prop-2-enylurea
CID 9424317
N-[2-(4-chlorophenyl)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]thiophene-2-carboxamide
CID 73148116
1-[(6aS,7S)-2-(2-fluorophenyl)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]-3-propan-2-ylurea
CID 11941467

Frequently Asked Questions

What is the IUPAC name of 4-[(2-bromo-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl)amino]-4-oxobutanoic acid?
The IUPAC name of 4-[(2-bromo-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl)amino]-4-oxobutanoic acid (CID 73148948) is 4-[(2-bromo-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl)amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[(2-bromo-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl)amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[(2-bromo-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl)amino]-4-oxobutanoic acid is O=C(O)CCC(=O)NC1CCN2C(=O)c3cc(Br)ccc3NC(=O)C12.
What is the InChIKey of 4-[(2-bromo-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl)amino]-4-oxobutanoic acid?
The InChIKey is GUMAJKSMJBSGGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrN3O5/c17-8-1-2-10-9(7-8)16(25)20-6-5-11(14(20)15(24)19-10)18-12(21)3-4-13(22)23/h1-2,7,11,14H,3-6H2,(H,18,21)(H,19,24)(H,22,23).
What are the key properties of 4-[(2-bromo-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl)amino]-4-oxobutanoic acid?
4-[(2-bromo-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl)amino]-4-oxobutanoic acid has a molecular weight of 410.22 g/mol, XLogP of 0.97, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-bromo-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 73148948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).