8-(cyclopropylmethoxy)-2-(furan-2-yl)-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione

C20H20N2O4 — CID 3749877

IUPAC8-(cyclopropylmethoxy)-2-(furan-2-yl)-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
SMILESO=C1Nc2ccc(-c3ccco3)cc2C(=O)N2CC(OCC3CC3)CC12
InChIInChI=1S/C20H20N2O4/c23-19-17-9-14(26-11-12-3-4-12)10-22(17)20(24)15-8-13(5-6-16(15)21-19)18-2-1-7-25-18/h1-2,5-8,12,14,17H,3-4,9-11H2,(H,21,23)
InChIKeyDIVNWPCLMIRVJG-UHFFFAOYSA-N
MW352.39 g/mol
LogP2.91
Rot. Bonds4

About 8-(cyclopropylmethoxy)-2-(furan-2-yl)-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione

8-(cyclopropylmethoxy)-2-(furan-2-yl)-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione (PubChem CID 3749877) has the molecular formula C20H20N2O4 and a molecular weight of 352.39 g/mol. Its IUPAC name is 8-(cyclopropylmethoxy)-2-(furan-2-yl)-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione.

Molecular Properties

Compound Name8-(cyclopropylmethoxy)-2-(furan-2-yl)-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
PubChem CID3749877
Molecular FormulaC20H20N2O4
Molecular Weight352.39 g/mol
Exact Mass352.14
IUPAC Name8-(cyclopropylmethoxy)-2-(furan-2-yl)-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
SMILESO=C1Nc2ccc(-c3ccco3)cc2C(=O)N2CC(OCC3CC3)CC12
InChIInChI=1S/C20H20N2O4/c23-19-17-9-14(26-11-12-3-4-12)10-22(17)20(24)15-8-13(5-6-16(15)21-19)18-2-1-7-25-18/h1-2,5-8,12,14,17H,3-4,9-11H2,(H,21,23)
InChIKeyDIVNWPCLMIRVJG-UHFFFAOYSA-N
XLogP2.91
TPSA71.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(furan-2-yl)-8-methoxy-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
CID 3744126
N-[2-(furan-2-yl)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]thiophene-2-sulfonamide
CID 3871501
2-[[2-(furan-2-yl)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]carbamoyl]benzoic acid
CID 3754489
(6aR,8S)-8-prop-2-enoxy-2-thiophen-3-yl-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
CID 162806608
2-[2-[(4aS)-9-(furan-2-yl)-5,11-dioxo-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-2-oxoethoxy]acetic acid
CID 11911615
(4aS)-3-(furan-2-carbonyl)-9-(furan-2-yl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
CID 11884280
2-[(4aR)-9-(furan-2-yl)-5,11-dioxo-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-2-oxoacetamide
CID 25391052
8-prop-2-enoxy-2-[3-(trifluoromethyl)phenyl]-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
CID 85006566
2-amino-4-(furan-2-yl)-N-[2-(furan-2-yl)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]benzamide
CID 5020360
N-[2-(furan-2-yl)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]methanesulfonamide
CID 3690765
N-[2-(furan-2-yl)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]-4-(trifluoromethyl)benzamide
CID 3288986
8-methoxy-2-(4-methylsulfanylphenyl)-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
CID 3875203

Frequently Asked Questions

What is the IUPAC name of 8-(cyclopropylmethoxy)-2-(furan-2-yl)-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione?
The IUPAC name of 8-(cyclopropylmethoxy)-2-(furan-2-yl)-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione (CID 3749877) is 8-(cyclopropylmethoxy)-2-(furan-2-yl)-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione.
What is the SMILES notation for 8-(cyclopropylmethoxy)-2-(furan-2-yl)-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione?
The canonical SMILES for 8-(cyclopropylmethoxy)-2-(furan-2-yl)-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione is O=C1Nc2ccc(-c3ccco3)cc2C(=O)N2CC(OCC3CC3)CC12.
What is the InChIKey of 8-(cyclopropylmethoxy)-2-(furan-2-yl)-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione?
The InChIKey is DIVNWPCLMIRVJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O4/c23-19-17-9-14(26-11-12-3-4-12)10-22(17)20(24)15-8-13(5-6-16(15)21-19)18-2-1-7-25-18/h1-2,5-8,12,14,17H,3-4,9-11H2,(H,21,23).
What are the key properties of 8-(cyclopropylmethoxy)-2-(furan-2-yl)-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione?
8-(cyclopropylmethoxy)-2-(furan-2-yl)-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione has a molecular weight of 352.39 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(cyclopropylmethoxy)-2-(furan-2-yl)-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione is sourced from PubChem (CID 3749877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).