3,9,9-trimethyl-6-(2-nitrophenyl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one

C22H23N3O3 — CID 45269039

IUPAC3,9,9-trimethyl-6-(2-nitrophenyl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
SMILESCc1ccc2c(c1)NC(c1ccccc1[N+](=O)[O-])C1=C(CC(C)(C)CC1=O)N2
InChIInChI=1S/C22H23N3O3/c1-13-8-9-15-16(10-13)24-21(14-6-4-5-7-18(14)25(27)28)20-17(23-15)11-22(2,3)12-19(20)26/h4-10,21,23-24H,11-12H2,1-3H3
InChIKeyHTYYFYGPAMUOGE-UHFFFAOYSA-N
MW377.44 g/mol
LogP5.13
Rot. Bonds2

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

3,9,9-trimethyl-6-(2-nitrophenyl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one (PubChem CID 45269039) has the molecular formula C22H23N3O3 and a molecular weight of 377.44 g/mol. Its IUPAC name is 3,9,9-trimethyl-6-(2-nitrophenyl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name3,9,9-trimethyl-6-(2-nitrophenyl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
PubChem CID45269039
Molecular FormulaC22H23N3O3
Molecular Weight377.44 g/mol
Exact Mass377.17
IUPAC Name3,9,9-trimethyl-6-(2-nitrophenyl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
SMILESCc1ccc2c(c1)NC(c1ccccc1[N+](=O)[O-])C1=C(CC(C)(C)CC1=O)N2
InChIInChI=1S/C22H23N3O3/c1-13-8-9-15-16(10-13)24-21(14-6-4-5-7-18(14)25(27)28)20-17(23-15)11-22(2,3)12-19(20)26/h4-10,21,23-24H,11-12H2,1-3H3
InChIKeyHTYYFYGPAMUOGE-UHFFFAOYSA-N
XLogP5.13
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.44
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,9,9-trimethyl-6-(2-nitrophenyl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of 3,9,9-trimethyl-6-(2-nitrophenyl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one (CID 45269039) is 3,9,9-trimethyl-6-(2-nitrophenyl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for 3,9,9-trimethyl-6-(2-nitrophenyl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for 3,9,9-trimethyl-6-(2-nitrophenyl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one is Cc1ccc2c(c1)NC(c1ccccc1[N+](=O)[O-])C1=C(CC(C)(C)CC1=O)N2.
What is the InChIKey of 3,9,9-trimethyl-6-(2-nitrophenyl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one?
The InChIKey is HTYYFYGPAMUOGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O3/c1-13-8-9-15-16(10-13)24-21(14-6-4-5-7-18(14)25(27)28)20-17(23-15)11-22(2,3)12-19(20)26/h4-10,21,23-24H,11-12H2,1-3H3.
What are the key properties of 3,9,9-trimethyl-6-(2-nitrophenyl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one?
3,9,9-trimethyl-6-(2-nitrophenyl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one has a molecular weight of 377.44 g/mol, XLogP of 5.13, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,9,9-trimethyl-6-(2-nitrophenyl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 45269039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).