(6R)-6-(furan-2-yl)-5-(2-hydroxyacetyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one

C21H22N2O4 — CID 41026769

IUPAC(6R)-6-(furan-2-yl)-5-(2-hydroxyacetyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)CO)[C@H]2c1ccco1
InChIInChI=1S/C21H22N2O4/c1-21(2)10-14-19(16(25)11-21)20(17-8-5-9-27-17)23(18(26)12-24)15-7-4-3-6-13(15)22-14/h3-9,20,22,24H,10-12H2,1-2H3/t20-/m0/s1
InChIKeyUIFFGIYWJHREKL-FQEVSTJZSA-N
MW366.42 g/mol
LogP3.41
Rot. Bonds2

About (6R)-6-(furan-2-yl)-5-(2-hydroxyacetyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one

(6R)-6-(furan-2-yl)-5-(2-hydroxyacetyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 41026769) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is (6R)-6-(furan-2-yl)-5-(2-hydroxyacetyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name(6R)-6-(furan-2-yl)-5-(2-hydroxyacetyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
PubChem CID41026769
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC Name(6R)-6-(furan-2-yl)-5-(2-hydroxyacetyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)CO)[C@H]2c1ccco1
InChIInChI=1S/C21H22N2O4/c1-21(2)10-14-19(16(25)11-21)20(17-8-5-9-27-17)23(18(26)12-24)15-7-4-3-6-13(15)22-14/h3-9,20,22,24H,10-12H2,1-2H3/t20-/m0/s1
InChIKeyUIFFGIYWJHREKL-FQEVSTJZSA-N
XLogP3.41
TPSA82.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (6R)-6-(furan-2-yl)-5-(2-hydroxyacetyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one with MolForge

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Related Compounds

(6S)-6-(furan-2-yl)-9,9-dimethyl-5-(3-methylbutanoyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1010802
(6S)-6-(furan-2-yl)-N-(furan-2-ylmethyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carboxamide
CID 92732912
(6R)-6-(furan-2-yl)-9,9-dimethyl-5-(thiophene-2-carbonyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 92733015
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
(6S)-N-(3,4-dimethylphenyl)-6-(furan-2-yl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carboxamide
CID 92732901
(6R)-N-(3-ethoxypropyl)-6-(furan-2-yl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carboxamide
CID 92719729
(6R)-6-(furan-2-yl)-9,9-dimethyl-7-oxo-N-[[(2R)-oxolan-2-yl]methyl]-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carboxamide
CID 92719660
(6S)-N-(2,5-dimethylphenyl)-6-(furan-2-yl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carboxamide
CID 92732897
5-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]-6-(furan-2-yl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 19056518
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
(6S)-9,9-dimethyl-6-phenyl-5-propanoyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 92733000
N-(2-chlorophenyl)-2-[(6R)-6-(furan-2-yl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetamide
CID 41090369

Frequently Asked Questions

What is the IUPAC name of (6R)-6-(furan-2-yl)-5-(2-hydroxyacetyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of (6R)-6-(furan-2-yl)-5-(2-hydroxyacetyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one (CID 41026769) is (6R)-6-(furan-2-yl)-5-(2-hydroxyacetyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for (6R)-6-(furan-2-yl)-5-(2-hydroxyacetyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for (6R)-6-(furan-2-yl)-5-(2-hydroxyacetyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one is CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)CO)[C@H]2c1ccco1.
What is the InChIKey of (6R)-6-(furan-2-yl)-5-(2-hydroxyacetyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
The InChIKey is UIFFGIYWJHREKL-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H22N2O4/c1-21(2)10-14-19(16(25)11-21)20(17-8-5-9-27-17)23(18(26)12-24)15-7-4-3-6-13(15)22-14/h3-9,20,22,24H,10-12H2,1-2H3/t20-/m0/s1.
What are the key properties of (6R)-6-(furan-2-yl)-5-(2-hydroxyacetyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
(6R)-6-(furan-2-yl)-5-(2-hydroxyacetyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 366.42 g/mol, XLogP of 3.41, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-(furan-2-yl)-5-(2-hydroxyacetyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 41026769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).