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

C28H32N4O2 — CID 2951463

IUPAC6-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,3,9,9-tetramethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
SMILESCc1cc2c(cc1C)NC(c1c(C)n(C)n(-c3ccccc3)c1=O)C1=C(CC(C)(C)CC1=O)N2
InChIInChI=1S/C28H32N4O2/c1-16-12-20-21(13-17(16)2)30-26(25-22(29-20)14-28(4,5)15-23(25)33)24-18(3)31(6)32(27(24)34)19-10-8-7-9-11-19/h7-13,26,29-30H,14-15H2,1-6H3
InChIKeyUZHAWABIFDOECI-UHFFFAOYSA-N
MW456.59 g/mol
LogP5.32
Rot. Bonds2

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

6-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,3,9,9-tetramethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one (PubChem CID 2951463) has the molecular formula C28H32N4O2 and a molecular weight of 456.59 g/mol. Its IUPAC name is 6-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,3,9,9-tetramethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name6-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,3,9,9-tetramethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
PubChem CID2951463
Molecular FormulaC28H32N4O2
Molecular Weight456.59 g/mol
Exact Mass456.25
IUPAC Name6-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,3,9,9-tetramethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
SMILESCc1cc2c(cc1C)NC(c1c(C)n(C)n(-c3ccccc3)c1=O)C1=C(CC(C)(C)CC1=O)N2
InChIInChI=1S/C28H32N4O2/c1-16-12-20-21(13-17(16)2)30-26(25-22(29-20)14-28(4,5)15-23(25)33)24-18(3)31(6)32(27(24)34)19-10-8-7-9-11-19/h7-13,26,29-30H,14-15H2,1-6H3
InChIKeyUZHAWABIFDOECI-UHFFFAOYSA-N
XLogP5.32
TPSA68.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.59
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 6-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,3,9,9-tetramethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of 6-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,3,9,9-tetramethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one (CID 2951463) is 6-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,3,9,9-tetramethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for 6-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,3,9,9-tetramethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for 6-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,3,9,9-tetramethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one is Cc1cc2c(cc1C)NC(c1c(C)n(C)n(-c3ccccc3)c1=O)C1=C(CC(C)(C)CC1=O)N2.
What is the InChIKey of 6-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,3,9,9-tetramethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one?
The InChIKey is UZHAWABIFDOECI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O2/c1-16-12-20-21(13-17(16)2)30-26(25-22(29-20)14-28(4,5)15-23(25)33)24-18(3)31(6)32(27(24)34)19-10-8-7-9-11-19/h7-13,26,29-30H,14-15H2,1-6H3.
What are the key properties of 6-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,3,9,9-tetramethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one?
6-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,3,9,9-tetramethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one has a molecular weight of 456.59 g/mol, XLogP of 5.32, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,3,9,9-tetramethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 2951463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).