(4aS,9S,11aR)-9-(furan-2-yl)-1,2,3,4,4a,6a,8,9,10,11a-decahydrobenzo[b][1,4]benzodiazepin-7-one

C17H20N2O2 — CID 11907822

IUPAC(4aS,9S,11aR)-9-(furan-2-yl)-1,2,3,4,4a,6a,8,9,10,11a-decahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESO=C1C[C@@H](c2ccco2)CC2=N[C@@H]3CCCC[C@@H]3N=CC12
InChIInChI=1S/C17H20N2O2/c20-16-9-11(17-6-3-7-21-17)8-15-12(16)10-18-13-4-1-2-5-14(13)19-15/h3,6-7,10-14H,1-2,4-5,8-9H2/t11-,12?,13-,14+/m0/s1
InChIKeySVMLXYMVFMJDMQ-FUDCBSFHSA-N
MW284.36 g/mol
LogP3.18
Rot. Bonds1

About (4aS,9S,11aR)-9-(furan-2-yl)-1,2,3,4,4a,6a,8,9,10,11a-decahydrobenzo[b][1,4]benzodiazepin-7-one

(4aS,9S,11aR)-9-(furan-2-yl)-1,2,3,4,4a,6a,8,9,10,11a-decahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 11907822) has the molecular formula C17H20N2O2 and a molecular weight of 284.36 g/mol. Its IUPAC name is (4aS,9S,11aR)-9-(furan-2-yl)-1,2,3,4,4a,6a,8,9,10,11a-decahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name(4aS,9S,11aR)-9-(furan-2-yl)-1,2,3,4,4a,6a,8,9,10,11a-decahydrobenzo[b][1,4]benzodiazepin-7-one
PubChem CID11907822
Molecular FormulaC17H20N2O2
Molecular Weight284.36 g/mol
Exact Mass284.15
IUPAC Name(4aS,9S,11aR)-9-(furan-2-yl)-1,2,3,4,4a,6a,8,9,10,11a-decahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESO=C1C[C@@H](c2ccco2)CC2=N[C@@H]3CCCC[C@@H]3N=CC12
InChIInChI=1S/C17H20N2O2/c20-16-9-11(17-6-3-7-21-17)8-15-12(16)10-18-13-4-1-2-5-14(13)19-15/h3,6-7,10-14H,1-2,4-5,8-9H2/t11-,12?,13-,14+/m0/s1
InChIKeySVMLXYMVFMJDMQ-FUDCBSFHSA-N
XLogP3.18
TPSA54.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4aS,9S,11aR)-9-(furan-2-yl)-1,2,3,4,4a,6a,8,9,10,11a-decahydrobenzo[b][1,4]benzodiazepin-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,9S,11aR)-9-(furan-2-yl)-1,2,3,4,4a,6a,8,9,10,11a-decahydrobenzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of (4aS,9S,11aR)-9-(furan-2-yl)-1,2,3,4,4a,6a,8,9,10,11a-decahydrobenzo[b][1,4]benzodiazepin-7-one (CID 11907822) is (4aS,9S,11aR)-9-(furan-2-yl)-1,2,3,4,4a,6a,8,9,10,11a-decahydrobenzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for (4aS,9S,11aR)-9-(furan-2-yl)-1,2,3,4,4a,6a,8,9,10,11a-decahydrobenzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for (4aS,9S,11aR)-9-(furan-2-yl)-1,2,3,4,4a,6a,8,9,10,11a-decahydrobenzo[b][1,4]benzodiazepin-7-one is O=C1C[C@@H](c2ccco2)CC2=N[C@@H]3CCCC[C@@H]3N=CC12.
What is the InChIKey of (4aS,9S,11aR)-9-(furan-2-yl)-1,2,3,4,4a,6a,8,9,10,11a-decahydrobenzo[b][1,4]benzodiazepin-7-one?
The InChIKey is SVMLXYMVFMJDMQ-FUDCBSFHSA-N. The full InChI is InChI=1S/C17H20N2O2/c20-16-9-11(17-6-3-7-21-17)8-15-12(16)10-18-13-4-1-2-5-14(13)19-15/h3,6-7,10-14H,1-2,4-5,8-9H2/t11-,12?,13-,14+/m0/s1.
What are the key properties of (4aS,9S,11aR)-9-(furan-2-yl)-1,2,3,4,4a,6a,8,9,10,11a-decahydrobenzo[b][1,4]benzodiazepin-7-one?
(4aS,9S,11aR)-9-(furan-2-yl)-1,2,3,4,4a,6a,8,9,10,11a-decahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 284.36 g/mol, XLogP of 3.18, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,9S,11aR)-9-(furan-2-yl)-1,2,3,4,4a,6a,8,9,10,11a-decahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 11907822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).