(6S)-6-(furan-2-yl)-9,9-dimethyl-6,6a,8,10-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one

C19H20N2O2 — CID 6937678

IUPAC(6S)-6-(furan-2-yl)-9,9-dimethyl-6,6a,8,10-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
SMILESCC1(C)CC(=O)C2C(=Nc3ccccc3N[C@@H]2c2ccco2)C1
InChIInChI=1S/C19H20N2O2/c1-19(2)10-14-17(15(22)11-19)18(16-8-5-9-23-16)21-13-7-4-3-6-12(13)20-14/h3-9,17-18,21H,10-11H2,1-2H3/t17?,18-/m1/s1
InChIKeyQLQUCPDXJWRNFK-QRWMCTBCSA-N
MW308.38 g/mol
LogP4.52
Rot. Bonds1

About (6S)-6-(furan-2-yl)-9,9-dimethyl-6,6a,8,10-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one

(6S)-6-(furan-2-yl)-9,9-dimethyl-6,6a,8,10-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one (PubChem CID 6937678) has the molecular formula C19H20N2O2 and a molecular weight of 308.38 g/mol. Its IUPAC name is (6S)-6-(furan-2-yl)-9,9-dimethyl-6,6a,8,10-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name(6S)-6-(furan-2-yl)-9,9-dimethyl-6,6a,8,10-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
PubChem CID6937678
Molecular FormulaC19H20N2O2
Molecular Weight308.38 g/mol
Exact Mass308.15
IUPAC Name(6S)-6-(furan-2-yl)-9,9-dimethyl-6,6a,8,10-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
SMILESCC1(C)CC(=O)C2C(=Nc3ccccc3N[C@@H]2c2ccco2)C1
InChIInChI=1S/C19H20N2O2/c1-19(2)10-14-17(15(22)11-19)18(16-8-5-9-23-16)21-13-7-4-3-6-12(13)20-14/h3-9,17-18,21H,10-11H2,1-2H3/t17?,18-/m1/s1
InChIKeyQLQUCPDXJWRNFK-QRWMCTBCSA-N
XLogP4.52
TPSA54.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (6S)-6-(furan-2-yl)-9,9-dimethyl-6,6a,8,10-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one with MolForge

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Related Compounds

(6R,6aS)-6-(1,5-dimethylpyrazol-4-yl)-9,9-dimethyl-6,6a,8,10-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 6955252
(6R)-6-(1,3-benzodioxol-5-yl)-9,9-dimethyl-6,6a,8,10-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 6962550
(6R,6aS,9S)-6-(4-chlorophenyl)-9-(furan-2-yl)-5,6,6a,8,9,10-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 7013554
4-(2-hydroxyphenyl)-7,7-dimethyl-2-sulfanylidene-4,4a,6,8-tetrahydro-3H-quinazolin-5-one
CID 91363042
(6S)-2,3,9,9-tetramethyl-6-(3-nitrophenyl)-6,6a,8,10-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 6985068
4-(4-hydroxyphenyl)-7,7-dimethyl-4,4a,6,8-tetrahydro-3H-quinazoline-2,5-dione
CID 90915823
6-(furan-2-yl)-9-phenyl-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 5226553
(6R,9R)-6,9-bis(4-methylphenyl)-5,6,6a,8,9,10-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 7460799
(6R)-6-(1,5-dimethylpyrazol-4-yl)-5,6,6a,8,9,10-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 134715917
(3S,4S)-4-(furan-2-yl)-3-prop-1-en-2-ylazetidin-2-one
CID 131123234
9,9-dimethyl-8,10,10a,11-tetrahydro-6aH-benzo[b][1,4]benzodiazepin-7-one
CID 134103971
(4S,4aS,7R)-4-(furan-2-yl)-7-phenyl-1,3,4,4a,6,7-hexahydroquinazoline-2,5-dione
CID 2036190

Frequently Asked Questions

What is the IUPAC name of (6S)-6-(furan-2-yl)-9,9-dimethyl-6,6a,8,10-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of (6S)-6-(furan-2-yl)-9,9-dimethyl-6,6a,8,10-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one (CID 6937678) is (6S)-6-(furan-2-yl)-9,9-dimethyl-6,6a,8,10-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for (6S)-6-(furan-2-yl)-9,9-dimethyl-6,6a,8,10-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for (6S)-6-(furan-2-yl)-9,9-dimethyl-6,6a,8,10-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one is CC1(C)CC(=O)C2C(=Nc3ccccc3N[C@@H]2c2ccco2)C1.
What is the InChIKey of (6S)-6-(furan-2-yl)-9,9-dimethyl-6,6a,8,10-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one?
The InChIKey is QLQUCPDXJWRNFK-QRWMCTBCSA-N. The full InChI is InChI=1S/C19H20N2O2/c1-19(2)10-14-17(15(22)11-19)18(16-8-5-9-23-16)21-13-7-4-3-6-12(13)20-14/h3-9,17-18,21H,10-11H2,1-2H3/t17?,18-/m1/s1.
What are the key properties of (6S)-6-(furan-2-yl)-9,9-dimethyl-6,6a,8,10-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one?
(6S)-6-(furan-2-yl)-9,9-dimethyl-6,6a,8,10-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one has a molecular weight of 308.38 g/mol, XLogP of 4.52, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-(furan-2-yl)-9,9-dimethyl-6,6a,8,10-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 6937678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).