2-[[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methyl]-N-[(2R)-4-phenylbutan-2-yl]benzamide

C30H31N3O3 — CID 93061893

IUPAC2-[[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methyl]-N-[(2R)-4-phenylbutan-2-yl]benzamide
SMILESC[C@H](CCc1ccccc1)NC(=O)c1ccccc1CN1C(=O)[C@@H]2CCCN2C(=O)c2ccccc21
InChIInChI=1S/C30H31N3O3/c1-21(17-18-22-10-3-2-4-11-22)31-28(34)24-13-6-5-12-23(24)20-33-26-15-8-7-14-25(26)29(35)32-19-9-16-27(32)30(33)36/h2-8,10-15,21,27H,9,16-20H2,1H3,(H,31,34)/t21-,27+/m1/s1
InChIKeyLBJHMPCBABCMIP-ZBLYBZFDSA-N
MW481.60 g/mol
LogP4.59
Rot. Bonds7

About 2-[[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methyl]-N-[(2R)-4-phenylbutan-2-yl]benzamide

2-[[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methyl]-N-[(2R)-4-phenylbutan-2-yl]benzamide (PubChem CID 93061893) has the molecular formula C30H31N3O3 and a molecular weight of 481.60 g/mol. Its IUPAC name is 2-[[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methyl]-N-[(2R)-4-phenylbutan-2-yl]benzamide.

Molecular Properties

Compound Name2-[[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methyl]-N-[(2R)-4-phenylbutan-2-yl]benzamide
PubChem CID93061893
Molecular FormulaC30H31N3O3
Molecular Weight481.60 g/mol
Exact Mass481.24
IUPAC Name2-[[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methyl]-N-[(2R)-4-phenylbutan-2-yl]benzamide
SMILESC[C@H](CCc1ccccc1)NC(=O)c1ccccc1CN1C(=O)[C@@H]2CCCN2C(=O)c2ccccc21
InChIInChI=1S/C30H31N3O3/c1-21(17-18-22-10-3-2-4-11-22)31-28(34)24-13-6-5-12-23(24)20-33-26-15-8-7-14-25(26)29(35)32-19-9-16-27(32)30(33)36/h2-8,10-15,21,27H,9,16-20H2,1H3,(H,31,34)/t21-,27+/m1/s1
InChIKeyLBJHMPCBABCMIP-ZBLYBZFDSA-N
XLogP4.59
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.60
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methyl]-N-[(2R)-4-phenylbutan-2-yl]benzamide with MolForge

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Related Compounds

4-[[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methyl]-N-[(2S)-4-phenylbutan-2-yl]benzamide
CID 93061590
2-[[(6aR)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methyl]-N-[(1R)-1-(4-methylphenyl)ethyl]benzamide
CID 93061944
2-[[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methyl]-N-(3-propan-2-yloxypropyl)benzamide
CID 93062183
N-[2-(dimethylamino)ethyl]-2-[(6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)methyl]benzamide
CID 53011384
5-benzyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
CID 16653478
2-[(6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)methyl]-N-(3-ethoxypropyl)benzamide
CID 53031585
4-[[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methyl]-N-[(2S)-2-phenylpropyl]benzamide
CID 93061577
4-[[(6aR)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methyl]-N-[(1R)-1-(4-methylphenyl)ethyl]benzamide
CID 93061644
3-[[(6aR)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methyl]-N-[(1S)-1-(4-methylphenyl)ethyl]benzamide
CID 93061794
2-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-N-(3-methylbutyl)acetamide
CID 71692277
2-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-N-benzhydrylacetamide
CID 44777693
4-[[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methyl]-N-cyclopropylbenzamide
CID 93061603

Frequently Asked Questions

What is the IUPAC name of 2-[[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methyl]-N-[(2R)-4-phenylbutan-2-yl]benzamide?
The IUPAC name of 2-[[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methyl]-N-[(2R)-4-phenylbutan-2-yl]benzamide (CID 93061893) is 2-[[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methyl]-N-[(2R)-4-phenylbutan-2-yl]benzamide.
What is the SMILES notation for 2-[[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methyl]-N-[(2R)-4-phenylbutan-2-yl]benzamide?
The canonical SMILES for 2-[[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methyl]-N-[(2R)-4-phenylbutan-2-yl]benzamide is C[C@H](CCc1ccccc1)NC(=O)c1ccccc1CN1C(=O)[C@@H]2CCCN2C(=O)c2ccccc21.
What is the InChIKey of 2-[[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methyl]-N-[(2R)-4-phenylbutan-2-yl]benzamide?
The InChIKey is LBJHMPCBABCMIP-ZBLYBZFDSA-N. The full InChI is InChI=1S/C30H31N3O3/c1-21(17-18-22-10-3-2-4-11-22)31-28(34)24-13-6-5-12-23(24)20-33-26-15-8-7-14-25(26)29(35)32-19-9-16-27(32)30(33)36/h2-8,10-15,21,27H,9,16-20H2,1H3,(H,31,34)/t21-,27+/m1/s1.
What are the key properties of 2-[[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methyl]-N-[(2R)-4-phenylbutan-2-yl]benzamide?
2-[[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methyl]-N-[(2R)-4-phenylbutan-2-yl]benzamide has a molecular weight of 481.60 g/mol, XLogP of 4.59, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methyl]-N-[(2R)-4-phenylbutan-2-yl]benzamide is sourced from PubChem (CID 93061893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).