2-[(3aS)-7,8-dimethyl-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl]-N-[(2R)-4-phenylbutan-2-yl]acetamide

C26H31N3O2 — CID 98265583

IUPAC2-[(3aS)-7,8-dimethyl-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl]-N-[(2R)-4-phenylbutan-2-yl]acetamide
SMILESCc1cc2c(cc1C)N(CC(=O)N[C@H](C)CCc1ccccc1)C(=O)[C@H]1CCCC1=N2
InChIInChI=1S/C26H31N3O2/c1-17-14-23-24(15-18(17)2)29(26(31)21-10-7-11-22(21)28-23)16-25(30)27-19(3)12-13-20-8-5-4-6-9-20/h4-6,8-9,14-15,19,21H,7,10-13,16H2,1-3H3,(H,27,30)/t19-,21+/m1/s1
InChIKeyFPSJRSDGWVVSKE-CTNGQTDRSA-N
MW417.55 g/mol
LogP4.66
Rot. Bonds6

About 2-[(3aS)-7,8-dimethyl-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl]-N-[(2R)-4-phenylbutan-2-yl]acetamide

2-[(3aS)-7,8-dimethyl-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl]-N-[(2R)-4-phenylbutan-2-yl]acetamide (PubChem CID 98265583) has the molecular formula C26H31N3O2 and a molecular weight of 417.55 g/mol. Its IUPAC name is 2-[(3aS)-7,8-dimethyl-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl]-N-[(2R)-4-phenylbutan-2-yl]acetamide.

Molecular Properties

Compound Name2-[(3aS)-7,8-dimethyl-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl]-N-[(2R)-4-phenylbutan-2-yl]acetamide
PubChem CID98265583
Molecular FormulaC26H31N3O2
Molecular Weight417.55 g/mol
Exact Mass417.24
IUPAC Name2-[(3aS)-7,8-dimethyl-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl]-N-[(2R)-4-phenylbutan-2-yl]acetamide
SMILESCc1cc2c(cc1C)N(CC(=O)N[C@H](C)CCc1ccccc1)C(=O)[C@H]1CCCC1=N2
InChIInChI=1S/C26H31N3O2/c1-17-14-23-24(15-18(17)2)29(26(31)21-10-7-11-22(21)28-23)16-25(30)27-19(3)12-13-20-8-5-4-6-9-20/h4-6,8-9,14-15,19,21H,7,10-13,16H2,1-3H3,(H,27,30)/t19-,21+/m1/s1
InChIKeyFPSJRSDGWVVSKE-CTNGQTDRSA-N
XLogP4.66
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.55
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[(3aS)-7,8-dimethyl-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl]-N-[(2R)-4-phenylbutan-2-yl]acetamide with MolForge

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Related Compounds

N-butan-2-yl-2-(7,8-dimethyl-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl)acetamide
CID 53060771
2-[(3aS)-7,8-dimethyl-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl]-N-[(2-bromophenyl)methyl]acetamide
CID 98265486
2-(7,8-dimethyl-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl)-N-(4-fluorophenyl)acetamide
CID 53033376
2-(7,8-dimethyl-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 53060767
2-[(3aS)-7,8-dimethyl-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl]-N-(2,5-difluorophenyl)acetamide
CID 98265666
2-[(3aS)-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl]-N-(3-phenylpropyl)acetamide
CID 98265769
2-(4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl)-N-(3-phenylpropyl)acetamide
CID 53033337
2-[(3aR)-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl]-N-(2,4-dimethylphenyl)acetamide
CID 98265924
N-(5-chloro-2-methylphenyl)-2-(4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl)acetamide
CID 53033322
2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(2S)-4-phenylbutan-2-yl]acetamide
CID 7917605
2-[(3aR)-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl]-N-(2-chloro-4-methylphenyl)acetamide
CID 98265819
2-[(3aS)-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl]-N-[(2-chlorophenyl)methyl]acetamide
CID 98265810

Frequently Asked Questions

What is the IUPAC name of 2-[(3aS)-7,8-dimethyl-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl]-N-[(2R)-4-phenylbutan-2-yl]acetamide?
The IUPAC name of 2-[(3aS)-7,8-dimethyl-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl]-N-[(2R)-4-phenylbutan-2-yl]acetamide (CID 98265583) is 2-[(3aS)-7,8-dimethyl-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl]-N-[(2R)-4-phenylbutan-2-yl]acetamide.
What is the SMILES notation for 2-[(3aS)-7,8-dimethyl-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl]-N-[(2R)-4-phenylbutan-2-yl]acetamide?
The canonical SMILES for 2-[(3aS)-7,8-dimethyl-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl]-N-[(2R)-4-phenylbutan-2-yl]acetamide is Cc1cc2c(cc1C)N(CC(=O)N[C@H](C)CCc1ccccc1)C(=O)[C@H]1CCCC1=N2.
What is the InChIKey of 2-[(3aS)-7,8-dimethyl-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl]-N-[(2R)-4-phenylbutan-2-yl]acetamide?
The InChIKey is FPSJRSDGWVVSKE-CTNGQTDRSA-N. The full InChI is InChI=1S/C26H31N3O2/c1-17-14-23-24(15-18(17)2)29(26(31)21-10-7-11-22(21)28-23)16-25(30)27-19(3)12-13-20-8-5-4-6-9-20/h4-6,8-9,14-15,19,21H,7,10-13,16H2,1-3H3,(H,27,30)/t19-,21+/m1/s1.
What are the key properties of 2-[(3aS)-7,8-dimethyl-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl]-N-[(2R)-4-phenylbutan-2-yl]acetamide?
2-[(3aS)-7,8-dimethyl-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl]-N-[(2R)-4-phenylbutan-2-yl]acetamide has a molecular weight of 417.55 g/mol, XLogP of 4.66, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aS)-7,8-dimethyl-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl]-N-[(2R)-4-phenylbutan-2-yl]acetamide is sourced from PubChem (CID 98265583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).