6-(5-bromothiophen-2-yl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one

C19H19BrN2OS — CID 2864057

IUPAC6-(5-bromothiophen-2-yl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
SMILESCC1(C)CC(=O)C2=C(C1)Nc1ccccc1NC2c1ccc(Br)s1
InChIInChI=1S/C19H19BrN2OS/c1-19(2)9-13-17(14(23)10-19)18(15-7-8-16(20)24-15)22-12-6-4-3-5-11(12)21-13/h3-8,18,21-22H,9-10H2,1-2H3
InChIKeyHTKKZUPVABBXHV-UHFFFAOYSA-N
MW403.35 g/mol
LogP5.73
Rot. Bonds1

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

6-(5-bromothiophen-2-yl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one (PubChem CID 2864057) has the molecular formula C19H19BrN2OS and a molecular weight of 403.35 g/mol. Its IUPAC name is 6-(5-bromothiophen-2-yl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name6-(5-bromothiophen-2-yl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
PubChem CID2864057
Molecular FormulaC19H19BrN2OS
Molecular Weight403.35 g/mol
Exact Mass402.04
IUPAC Name6-(5-bromothiophen-2-yl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
SMILESCC1(C)CC(=O)C2=C(C1)Nc1ccccc1NC2c1ccc(Br)s1
InChIInChI=1S/C19H19BrN2OS/c1-19(2)9-13-17(14(23)10-19)18(15-7-8-16(20)24-15)22-12-6-4-3-5-11(12)21-13/h3-8,18,21-22H,9-10H2,1-2H3
InChIKeyHTKKZUPVABBXHV-UHFFFAOYSA-N
XLogP5.73
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.35
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(5-bromothiophen-2-yl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of 6-(5-bromothiophen-2-yl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one (CID 2864057) is 6-(5-bromothiophen-2-yl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for 6-(5-bromothiophen-2-yl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for 6-(5-bromothiophen-2-yl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one is CC1(C)CC(=O)C2=C(C1)Nc1ccccc1NC2c1ccc(Br)s1.
What is the InChIKey of 6-(5-bromothiophen-2-yl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one?
The InChIKey is HTKKZUPVABBXHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrN2OS/c1-19(2)9-13-17(14(23)10-19)18(15-7-8-16(20)24-15)22-12-6-4-3-5-11(12)21-13/h3-8,18,21-22H,9-10H2,1-2H3.
What are the key properties of 6-(5-bromothiophen-2-yl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one?
6-(5-bromothiophen-2-yl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one has a molecular weight of 403.35 g/mol, XLogP of 5.73, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-bromothiophen-2-yl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 2864057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).