(6R)-2,3,9,9-tetramethyl-6-(3-methylthiophen-2-yl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one

C22H26N2OS — CID 1476855

IUPAC(6R)-2,3,9,9-tetramethyl-6-(3-methylthiophen-2-yl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
SMILESCc1cc2c(cc1C)N[C@@H](c1sccc1C)C1=C(CC(C)(C)CC1=O)N2
InChIInChI=1S/C22H26N2OS/c1-12-6-7-26-21(12)20-19-17(10-22(4,5)11-18(19)25)23-15-8-13(2)14(3)9-16(15)24-20/h6-9,20,23-24H,10-11H2,1-5H3/t20-/m1/s1
InChIKeyRFGUYZOZWNSWSH-HXUWFJFHSA-N
MW366.53 g/mol
LogP5.90
Rot. Bonds1

About (6R)-2,3,9,9-tetramethyl-6-(3-methylthiophen-2-yl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one

(6R)-2,3,9,9-tetramethyl-6-(3-methylthiophen-2-yl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one (PubChem CID 1476855) has the molecular formula C22H26N2OS and a molecular weight of 366.53 g/mol. Its IUPAC name is (6R)-2,3,9,9-tetramethyl-6-(3-methylthiophen-2-yl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name(6R)-2,3,9,9-tetramethyl-6-(3-methylthiophen-2-yl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
PubChem CID1476855
Molecular FormulaC22H26N2OS
Molecular Weight366.53 g/mol
Exact Mass366.18
IUPAC Name(6R)-2,3,9,9-tetramethyl-6-(3-methylthiophen-2-yl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
SMILESCc1cc2c(cc1C)N[C@@H](c1sccc1C)C1=C(CC(C)(C)CC1=O)N2
InChIInChI=1S/C22H26N2OS/c1-12-6-7-26-21(12)20-19-17(10-22(4,5)11-18(19)25)23-15-8-13(2)14(3)9-16(15)24-20/h6-9,20,23-24H,10-11H2,1-5H3/t20-/m1/s1
InChIKeyRFGUYZOZWNSWSH-HXUWFJFHSA-N
XLogP5.90
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.53
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (6R)-2,3,9,9-tetramethyl-6-(3-methylthiophen-2-yl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one with MolForge

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Launch Full Analysis

Related Compounds

(6R)-6-(2,5-difluorophenyl)-2,3,9,9-tetramethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 1038717
6-(2-hydroxyphenyl)-2,3,9,9-tetramethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 3152933
6-(4-methoxyphenyl)-2,3,9,9-tetramethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 3149368
(6R)-2,3,9,9-tetramethyl-6-pyridin-3-yl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 713973
(6S)-2,3,9,9-tetramethyl-6-[2-(trifluoromethyl)phenyl]-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 7084279
(6S)-2,3,9,9-tetramethyl-6-(4-methyl-3-nitrophenyl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 7349609
(6S)-6-(4-hydroxy-3-methoxyphenyl)-2,3,9,9-tetramethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 1081460
2,3,9,9-tetramethyl-6-(3-nitrophenyl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 3791553
(6R)-6-(2-hydroxy-5-methoxyphenyl)-2,3,9,9-tetramethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 1086070
(6R)-2,3,9,9-tetramethyl-6-[(E)-2-phenylethenyl]-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 1395902
(6R)-2,3,9,9-tetramethyl-6-(6-methyl-4-oxochromen-3-yl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 7092805
(6S)-6-(2-hydroxy-3-prop-2-enylphenyl)-2,3,9,9-tetramethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 7493655

Frequently Asked Questions

What is the IUPAC name of (6R)-2,3,9,9-tetramethyl-6-(3-methylthiophen-2-yl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of (6R)-2,3,9,9-tetramethyl-6-(3-methylthiophen-2-yl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one (CID 1476855) is (6R)-2,3,9,9-tetramethyl-6-(3-methylthiophen-2-yl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for (6R)-2,3,9,9-tetramethyl-6-(3-methylthiophen-2-yl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for (6R)-2,3,9,9-tetramethyl-6-(3-methylthiophen-2-yl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one is Cc1cc2c(cc1C)N[C@@H](c1sccc1C)C1=C(CC(C)(C)CC1=O)N2.
What is the InChIKey of (6R)-2,3,9,9-tetramethyl-6-(3-methylthiophen-2-yl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one?
The InChIKey is RFGUYZOZWNSWSH-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H26N2OS/c1-12-6-7-26-21(12)20-19-17(10-22(4,5)11-18(19)25)23-15-8-13(2)14(3)9-16(15)24-20/h6-9,20,23-24H,10-11H2,1-5H3/t20-/m1/s1.
What are the key properties of (6R)-2,3,9,9-tetramethyl-6-(3-methylthiophen-2-yl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one?
(6R)-2,3,9,9-tetramethyl-6-(3-methylthiophen-2-yl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one has a molecular weight of 366.53 g/mol, XLogP of 5.90, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-2,3,9,9-tetramethyl-6-(3-methylthiophen-2-yl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 1476855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).