methyl 2-[6-(furan-2-yl)-9,9-dimethyl-7-oxo-6,6a,8,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetate

C22H24N2O4 — CID 4752550

IUPACmethyl 2-[6-(furan-2-yl)-9,9-dimethyl-7-oxo-6,6a,8,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetate
SMILESCOC(=O)CN1c2ccccc2NC2=CC(C)(C)CC(=O)C2C1c1ccco1
InChIInChI=1S/C22H24N2O4/c1-22(2)11-15-20(17(25)12-22)21(18-9-6-10-28-18)24(13-19(26)27-3)16-8-5-4-7-14(16)23-15/h4-11,20-21,23H,12-13H2,1-3H3
InChIKeyIEHMCUSWASROHL-UHFFFAOYSA-N
MW380.44 g/mol
LogP3.92
Rot. Bonds3

About methyl 2-[6-(furan-2-yl)-9,9-dimethyl-7-oxo-6,6a,8,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetate

methyl 2-[6-(furan-2-yl)-9,9-dimethyl-7-oxo-6,6a,8,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetate (PubChem CID 4752550) has the molecular formula C22H24N2O4 and a molecular weight of 380.44 g/mol. Its IUPAC name is methyl 2-[6-(furan-2-yl)-9,9-dimethyl-7-oxo-6,6a,8,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[6-(furan-2-yl)-9,9-dimethyl-7-oxo-6,6a,8,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetate
PubChem CID4752550
Molecular FormulaC22H24N2O4
Molecular Weight380.44 g/mol
Exact Mass380.17
IUPAC Namemethyl 2-[6-(furan-2-yl)-9,9-dimethyl-7-oxo-6,6a,8,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetate
SMILESCOC(=O)CN1c2ccccc2NC2=CC(C)(C)CC(=O)C2C1c1ccco1
InChIInChI=1S/C22H24N2O4/c1-22(2)11-15-20(17(25)12-22)21(18-9-6-10-28-18)24(13-19(26)27-3)16-8-5-4-7-14(16)23-15/h4-11,20-21,23H,12-13H2,1-3H3
InChIKeyIEHMCUSWASROHL-UHFFFAOYSA-N
XLogP3.92
TPSA71.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-[6-(furan-2-yl)-9,9-dimethyl-7-oxo-6,6a,8,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetate with MolForge

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Related Compounds

methyl 2-[(2S)-2-(furan-2-yl)-4-oxo-1,3-thiazolidin-3-yl]acetate
CID 129362185
9,9-dimethyl-5-propanoyl-6-pyridin-2-yl-6,6a,8,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 5065877
(6R,6aS)-5-benzoyl-6-(3,4-dimethoxyphenyl)-9,9-dimethyl-6,6a,8,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 2257137
6-(2,5-dimethoxyphenyl)-9,9-dimethyl-5-propanoyl-6,6a,8,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 4748893
ethyl 2-[(6R)-6-(furan-2-yl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetate
CID 7709988
9,9-dimethyl-6-pyridin-1-ium-3-yl-5-(2,2,2-trifluoroacetyl)-6,6a,8,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 4755539
methyl 2-[(2S,3S)-2-(furan-2-yl)-4-oxo-3-phenoxyazetidin-1-yl]acetate
CID 101189036
6-[4-(dimethylamino)phenyl]-9,9-dimethyl-5-(3-methylbutanoyl)-6,6a,8,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 4575478
2-[(6R)-6-(furan-2-yl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-(3-methoxypropyl)acetamide
CID 26182010
2-[6-(furan-2-yl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-phenylacetamide
CID 17171527
2-[(6S)-6-(furan-2-yl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 41090366
2-[(6S)-6-(furan-2-yl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-N-(2-methoxyethyl)acetamide
CID 92732781

Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-(furan-2-yl)-9,9-dimethyl-7-oxo-6,6a,8,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetate?
The IUPAC name of methyl 2-[6-(furan-2-yl)-9,9-dimethyl-7-oxo-6,6a,8,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetate (CID 4752550) is methyl 2-[6-(furan-2-yl)-9,9-dimethyl-7-oxo-6,6a,8,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetate.
What is the SMILES notation for methyl 2-[6-(furan-2-yl)-9,9-dimethyl-7-oxo-6,6a,8,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetate?
The canonical SMILES for methyl 2-[6-(furan-2-yl)-9,9-dimethyl-7-oxo-6,6a,8,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetate is COC(=O)CN1c2ccccc2NC2=CC(C)(C)CC(=O)C2C1c1ccco1.
What is the InChIKey of methyl 2-[6-(furan-2-yl)-9,9-dimethyl-7-oxo-6,6a,8,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetate?
The InChIKey is IEHMCUSWASROHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O4/c1-22(2)11-15-20(17(25)12-22)21(18-9-6-10-28-18)24(13-19(26)27-3)16-8-5-4-7-14(16)23-15/h4-11,20-21,23H,12-13H2,1-3H3.
What are the key properties of methyl 2-[6-(furan-2-yl)-9,9-dimethyl-7-oxo-6,6a,8,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetate?
methyl 2-[6-(furan-2-yl)-9,9-dimethyl-7-oxo-6,6a,8,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetate has a molecular weight of 380.44 g/mol, XLogP of 3.92, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-(furan-2-yl)-9,9-dimethyl-7-oxo-6,6a,8,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetate is sourced from PubChem (CID 4752550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).