(6R)-6-(1,5-dimethylpyrazol-4-yl)-5-hexanoyl-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one

C26H34N4O2 — CID 41089979

IUPAC(6R)-6-(1,5-dimethylpyrazol-4-yl)-5-hexanoyl-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCCCCCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cnn(C)c1C
InChIInChI=1S/C26H34N4O2/c1-6-7-8-13-23(32)30-21-12-10-9-11-19(21)28-20-14-26(3,4)15-22(31)24(20)25(30)18-16-27-29(5)17(18)2/h9-12,16,25,28H,6-8,13-15H2,1-5H3/t25-/m1/s1
InChIKeyYBSFSPPJDDCCAC-RUZDIDTESA-N
MW434.58 g/mol
LogP5.45
Rot. Bonds5

About (6R)-6-(1,5-dimethylpyrazol-4-yl)-5-hexanoyl-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one

(6R)-6-(1,5-dimethylpyrazol-4-yl)-5-hexanoyl-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 41089979) has the molecular formula C26H34N4O2 and a molecular weight of 434.58 g/mol. Its IUPAC name is (6R)-6-(1,5-dimethylpyrazol-4-yl)-5-hexanoyl-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name(6R)-6-(1,5-dimethylpyrazol-4-yl)-5-hexanoyl-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
PubChem CID41089979
Molecular FormulaC26H34N4O2
Molecular Weight434.58 g/mol
Exact Mass434.27
IUPAC Name(6R)-6-(1,5-dimethylpyrazol-4-yl)-5-hexanoyl-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCCCCCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cnn(C)c1C
InChIInChI=1S/C26H34N4O2/c1-6-7-8-13-23(32)30-21-12-10-9-11-19(21)28-20-14-26(3,4)15-22(31)24(20)25(30)18-16-27-29(5)17(18)2/h9-12,16,25,28H,6-8,13-15H2,1-5H3/t25-/m1/s1
InChIKeyYBSFSPPJDDCCAC-RUZDIDTESA-N
XLogP5.45
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.58
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(6S)-6-(2,6-dichlorophenyl)-5-hexanoyl-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 27871505
(6R)-5-hexanoyl-9,9-dimethyl-6-(4-propoxyphenyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 51529313
6-(2-chlorophenyl)-9,9-dimethyl-5-propanoyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 3522063
5-hexanoyl-6-(3-methoxy-4-propoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 3772918
(6S)-9,9-dimethyl-6-phenyl-5-propanoyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 92733000
9,9-dimethyl-5-propanoyl-6-(2-propoxyphenyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 3761701
(6R)-9,9-dimethyl-5-propanoyl-6-pyridin-2-yl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1117894
9,9-dimethyl-5-propanoyl-6-pyridin-2-yl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 2870726
(6S)-6-(2-methoxyphenyl)-9,9-dimethyl-5-propanoyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1009458
6-(4-butoxyphenyl)-9,9-dimethyl-5-propanoyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 2867054
(6S)-9,9-dimethyl-5-propanoyl-6-pyridin-3-yl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1117907
(6R)-6-(1H-indol-3-yl)-9,9-dimethyl-5-propanoyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1143906

Frequently Asked Questions

What is the IUPAC name of (6R)-6-(1,5-dimethylpyrazol-4-yl)-5-hexanoyl-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of (6R)-6-(1,5-dimethylpyrazol-4-yl)-5-hexanoyl-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one (CID 41089979) is (6R)-6-(1,5-dimethylpyrazol-4-yl)-5-hexanoyl-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for (6R)-6-(1,5-dimethylpyrazol-4-yl)-5-hexanoyl-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for (6R)-6-(1,5-dimethylpyrazol-4-yl)-5-hexanoyl-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one is CCCCCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cnn(C)c1C.
What is the InChIKey of (6R)-6-(1,5-dimethylpyrazol-4-yl)-5-hexanoyl-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
The InChIKey is YBSFSPPJDDCCAC-RUZDIDTESA-N. The full InChI is InChI=1S/C26H34N4O2/c1-6-7-8-13-23(32)30-21-12-10-9-11-19(21)28-20-14-26(3,4)15-22(31)24(20)25(30)18-16-27-29(5)17(18)2/h9-12,16,25,28H,6-8,13-15H2,1-5H3/t25-/m1/s1.
What are the key properties of (6R)-6-(1,5-dimethylpyrazol-4-yl)-5-hexanoyl-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
(6R)-6-(1,5-dimethylpyrazol-4-yl)-5-hexanoyl-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 434.58 g/mol, XLogP of 5.45, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-(1,5-dimethylpyrazol-4-yl)-5-hexanoyl-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 41089979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).