9,9-dimethyl-5-propanoyl-6-(2-propoxyphenyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one

C27H32N2O3 — CID 3761701

IUPAC9,9-dimethyl-5-propanoyl-6-(2-propoxyphenyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCCCOc1ccccc1C1C2=C(CC(C)(C)CC2=O)Nc2ccccc2N1C(=O)CC
InChIInChI=1S/C27H32N2O3/c1-5-15-32-23-14-10-7-11-18(23)26-25-20(16-27(3,4)17-22(25)30)28-19-12-8-9-13-21(19)29(26)24(31)6-2/h7-14,26,28H,5-6,15-17H2,1-4H3
InChIKeyUPIFDHKHXHBGTB-UHFFFAOYSA-N
MW432.56 g/mol
LogP6.03
Rot. Bonds5

About 9,9-dimethyl-5-propanoyl-6-(2-propoxyphenyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one

9,9-dimethyl-5-propanoyl-6-(2-propoxyphenyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 3761701) has the molecular formula C27H32N2O3 and a molecular weight of 432.56 g/mol. Its IUPAC name is 9,9-dimethyl-5-propanoyl-6-(2-propoxyphenyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name9,9-dimethyl-5-propanoyl-6-(2-propoxyphenyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
PubChem CID3761701
Molecular FormulaC27H32N2O3
Molecular Weight432.56 g/mol
Exact Mass432.24
IUPAC Name9,9-dimethyl-5-propanoyl-6-(2-propoxyphenyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCCCOc1ccccc1C1C2=C(CC(C)(C)CC2=O)Nc2ccccc2N1C(=O)CC
InChIInChI=1S/C27H32N2O3/c1-5-15-32-23-14-10-7-11-18(23)26-25-20(16-27(3,4)17-22(25)30)28-19-12-8-9-13-21(19)29(26)24(31)6-2/h7-14,26,28H,5-6,15-17H2,1-4H3
InChIKeyUPIFDHKHXHBGTB-UHFFFAOYSA-N
XLogP6.03
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.56
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9,9-dimethyl-5-propanoyl-6-(2-propoxyphenyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of 9,9-dimethyl-5-propanoyl-6-(2-propoxyphenyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one (CID 3761701) is 9,9-dimethyl-5-propanoyl-6-(2-propoxyphenyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for 9,9-dimethyl-5-propanoyl-6-(2-propoxyphenyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for 9,9-dimethyl-5-propanoyl-6-(2-propoxyphenyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one is CCCOc1ccccc1C1C2=C(CC(C)(C)CC2=O)Nc2ccccc2N1C(=O)CC.
What is the InChIKey of 9,9-dimethyl-5-propanoyl-6-(2-propoxyphenyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
The InChIKey is UPIFDHKHXHBGTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O3/c1-5-15-32-23-14-10-7-11-18(23)26-25-20(16-27(3,4)17-22(25)30)28-19-12-8-9-13-21(19)29(26)24(31)6-2/h7-14,26,28H,5-6,15-17H2,1-4H3.
What are the key properties of 9,9-dimethyl-5-propanoyl-6-(2-propoxyphenyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
9,9-dimethyl-5-propanoyl-6-(2-propoxyphenyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 432.56 g/mol, XLogP of 6.03, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9,9-dimethyl-5-propanoyl-6-(2-propoxyphenyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 3761701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).