2-[6-(2-chlorophenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]acetamide

C30H34ClN5O2S — CID 19056087

IUPAC2-[6-(2-chlorophenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]acetamide
SMILESCc1[nH]cnc1CSCCNC(=O)CN1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)C1c1ccccc1Cl
InChIInChI=1S/C30H34ClN5O2S/c1-19-24(34-18-33-19)17-39-13-12-32-27(38)16-36-25-11-7-6-10-22(25)35-23-14-30(2,3)15-26(37)28(23)29(36)20-8-4-5-9-21(20)31/h4-11,18,29,35H,12-17H2,1-3H3,(H,32,38)(H,33,34)
InChIKeyAWBQGHNEHSDYAY-UHFFFAOYSA-N
MW564.16 g/mol
LogP6.04
Rot. Bonds8

About 2-[6-(2-chlorophenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]acetamide

2-[6-(2-chlorophenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]acetamide (PubChem CID 19056087) has the molecular formula C30H34ClN5O2S and a molecular weight of 564.16 g/mol. Its IUPAC name is 2-[6-(2-chlorophenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]acetamide.

Molecular Properties

Compound Name2-[6-(2-chlorophenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]acetamide
PubChem CID19056087
Molecular FormulaC30H34ClN5O2S
Molecular Weight564.16 g/mol
Exact Mass563.21
IUPAC Name2-[6-(2-chlorophenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]acetamide
SMILESCc1[nH]cnc1CSCCNC(=O)CN1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)C1c1ccccc1Cl
InChIInChI=1S/C30H34ClN5O2S/c1-19-24(34-18-33-19)17-39-13-12-32-27(38)16-36-25-11-7-6-10-22(25)35-23-14-30(2,3)15-26(37)28(23)29(36)20-8-4-5-9-21(20)31/h4-11,18,29,35H,12-17H2,1-3H3,(H,32,38)(H,33,34)
InChIKeyAWBQGHNEHSDYAY-UHFFFAOYSA-N
XLogP6.04
TPSA90.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.16
LogP ≤ 56.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imidazole_B(2)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(2-chlorophenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]acetamide?
The IUPAC name of 2-[6-(2-chlorophenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]acetamide (CID 19056087) is 2-[6-(2-chlorophenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]acetamide.
What is the SMILES notation for 2-[6-(2-chlorophenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]acetamide?
The canonical SMILES for 2-[6-(2-chlorophenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]acetamide is Cc1[nH]cnc1CSCCNC(=O)CN1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)C1c1ccccc1Cl.
What is the InChIKey of 2-[6-(2-chlorophenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]acetamide?
The InChIKey is AWBQGHNEHSDYAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34ClN5O2S/c1-19-24(34-18-33-19)17-39-13-12-32-27(38)16-36-25-11-7-6-10-22(25)35-23-14-30(2,3)15-26(37)28(23)29(36)20-8-4-5-9-21(20)31/h4-11,18,29,35H,12-17H2,1-3H3,(H,32,38)(H,33,34).
What are the key properties of 2-[6-(2-chlorophenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]acetamide?
2-[6-(2-chlorophenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]acetamide has a molecular weight of 564.16 g/mol, XLogP of 6.04, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(2-chlorophenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]acetamide is sourced from PubChem (CID 19056087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).