N-[(6aR,8R)-2-bromo-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]-3,3-dimethylbutanamide

C18H22BrN3O3 — CID 163134323

IUPACN-[(6aR,8R)-2-bromo-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]-3,3-dimethylbutanamide
SMILESCC(C)(C)CC(=O)N[C@@H]1C[C@@H]2C(=O)Nc3ccc(Br)cc3C(=O)N2C1
InChIInChI=1S/C18H22BrN3O3/c1-18(2,3)8-15(23)20-11-7-14-16(24)21-13-5-4-10(19)6-12(13)17(25)22(14)9-11/h4-6,11,14H,7-9H2,1-3H3,(H,20,23)(H,21,24)/t11-,14-/m1/s1
InChIKeyHJANHMAUCVKJDR-BXUZGUMPSA-N
MW408.30 g/mol
LogP2.54
Rot. Bonds2

About N-[(6aR,8R)-2-bromo-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]-3,3-dimethylbutanamide

N-[(6aR,8R)-2-bromo-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]-3,3-dimethylbutanamide (PubChem CID 163134323) has the molecular formula C18H22BrN3O3 and a molecular weight of 408.30 g/mol. Its IUPAC name is N-[(6aR,8R)-2-bromo-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]-3,3-dimethylbutanamide.

Molecular Properties

Compound NameN-[(6aR,8R)-2-bromo-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]-3,3-dimethylbutanamide
PubChem CID163134323
Molecular FormulaC18H22BrN3O3
Molecular Weight408.30 g/mol
Exact Mass407.08
IUPAC NameN-[(6aR,8R)-2-bromo-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]-3,3-dimethylbutanamide
SMILESCC(C)(C)CC(=O)N[C@@H]1C[C@@H]2C(=O)Nc3ccc(Br)cc3C(=O)N2C1
InChIInChI=1S/C18H22BrN3O3/c1-18(2,3)8-15(23)20-11-7-14-16(24)21-13-5-4-10(19)6-12(13)17(25)22(14)9-11/h4-6,11,14H,7-9H2,1-3H3,(H,20,23)(H,21,24)/t11-,14-/m1/s1
InChIKeyHJANHMAUCVKJDR-BXUZGUMPSA-N
XLogP2.54
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.30
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze N-[(6aR,8R)-2-bromo-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]-3,3-dimethylbutanamide with MolForge

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Related Compounds

N-[(6aS,8S)-2-[(E)-2-(4-hydroxyphenyl)ethenyl]-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]-3,3-dimethylbutanamide
CID 25390662
N-[(6aS,8S)-2-(2,4-dimethoxyphenyl)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]-3,3-dimethylbutanamide
CID 9422052
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
N-[2-(4-chlorophenyl)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]-3,3-dimethylbutanamide
CID 3729993
5-[[(6aR,8R)-2-(4-methylsulfanylphenyl)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]amino]-3,3-dimethyl-5-oxopentanoic acid
CID 163132409
5-[(6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl)amino]-3,3-dimethyl-5-oxopentanoic acid
CID 85006390
N-[(6aS,8S)-2-[2-(4-tert-butylphenyl)ethenyl]-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]-2-(methylamino)acetamide
CID 163126594
5-[[(6aS,8S)-6,11-dioxo-2-thiophen-2-yl-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]amino]-3,3-dimethyl-5-oxopentanoate
CID 9424185
N-[(6aS,8S)-2-[(E)-2-(4-methoxyphenyl)ethenyl]-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]-2-methoxyacetamide
CID 40781694
N-[(6aS,8S)-6,11-dioxo-2-thiophen-3-yl-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]-2-methoxyacetamide
CID 9421186
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
1-[(6aR,8R)-2-[2-(4-hydroxyphenyl)ethenyl]-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]-3-prop-2-enylurea
CID 163172881

Frequently Asked Questions

What is the IUPAC name of N-[(6aR,8R)-2-bromo-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]-3,3-dimethylbutanamide?
The IUPAC name of N-[(6aR,8R)-2-bromo-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]-3,3-dimethylbutanamide (CID 163134323) is N-[(6aR,8R)-2-bromo-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]-3,3-dimethylbutanamide.
What is the SMILES notation for N-[(6aR,8R)-2-bromo-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]-3,3-dimethylbutanamide?
The canonical SMILES for N-[(6aR,8R)-2-bromo-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]-3,3-dimethylbutanamide is CC(C)(C)CC(=O)N[C@@H]1C[C@@H]2C(=O)Nc3ccc(Br)cc3C(=O)N2C1.
What is the InChIKey of N-[(6aR,8R)-2-bromo-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]-3,3-dimethylbutanamide?
The InChIKey is HJANHMAUCVKJDR-BXUZGUMPSA-N. The full InChI is InChI=1S/C18H22BrN3O3/c1-18(2,3)8-15(23)20-11-7-14-16(24)21-13-5-4-10(19)6-12(13)17(25)22(14)9-11/h4-6,11,14H,7-9H2,1-3H3,(H,20,23)(H,21,24)/t11-,14-/m1/s1.
What are the key properties of N-[(6aR,8R)-2-bromo-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]-3,3-dimethylbutanamide?
N-[(6aR,8R)-2-bromo-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]-3,3-dimethylbutanamide has a molecular weight of 408.30 g/mol, XLogP of 2.54, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6aR,8R)-2-bromo-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]-3,3-dimethylbutanamide is sourced from PubChem (CID 163134323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).