6-(2-fluoro-4-phenylmethoxyphenyl)-1-hydroxy-9,9-dimethyl-5-(2-methyl-1,3-thiazole-4-carbonyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one

C33H30FN3O4S — CID 44574809

IUPAC6-(2-fluoro-4-phenylmethoxyphenyl)-1-hydroxy-9,9-dimethyl-5-(2-methyl-1,3-thiazole-4-carbonyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCc1nc(C(=O)N2c3cccc(O)c3NC3=C(C(=O)CC(C)(C)C3)C2c2ccc(OCc3ccccc3)cc2F)cs1
InChIInChI=1S/C33H30FN3O4S/c1-19-35-25(18-42-19)32(40)37-26-10-7-11-27(38)30(26)36-24-15-33(2,3)16-28(39)29(24)31(37)22-13-12-21(14-23(22)34)41-17-20-8-5-4-6-9-20/h4-14,18,31,36,38H,15-17H2,1-3H3
InChIKeyGYIGAWCRGDXXOJ-UHFFFAOYSA-N
MW583.69 g/mol
LogP7.33
Rot. Bonds5

About 6-(2-fluoro-4-phenylmethoxyphenyl)-1-hydroxy-9,9-dimethyl-5-(2-methyl-1,3-thiazole-4-carbonyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one

6-(2-fluoro-4-phenylmethoxyphenyl)-1-hydroxy-9,9-dimethyl-5-(2-methyl-1,3-thiazole-4-carbonyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 44574809) has the molecular formula C33H30FN3O4S and a molecular weight of 583.69 g/mol. Its IUPAC name is 6-(2-fluoro-4-phenylmethoxyphenyl)-1-hydroxy-9,9-dimethyl-5-(2-methyl-1,3-thiazole-4-carbonyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name6-(2-fluoro-4-phenylmethoxyphenyl)-1-hydroxy-9,9-dimethyl-5-(2-methyl-1,3-thiazole-4-carbonyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
PubChem CID44574809
Molecular FormulaC33H30FN3O4S
Molecular Weight583.69 g/mol
Exact Mass583.19
IUPAC Name6-(2-fluoro-4-phenylmethoxyphenyl)-1-hydroxy-9,9-dimethyl-5-(2-methyl-1,3-thiazole-4-carbonyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCc1nc(C(=O)N2c3cccc(O)c3NC3=C(C(=O)CC(C)(C)C3)C2c2ccc(OCc3ccccc3)cc2F)cs1
InChIInChI=1S/C33H30FN3O4S/c1-19-35-25(18-42-19)32(40)37-26-10-7-11-27(38)30(26)36-24-15-33(2,3)16-28(39)29(24)31(37)22-13-12-21(14-23(22)34)41-17-20-8-5-4-6-9-20/h4-14,18,31,36,38H,15-17H2,1-3H3
InChIKeyGYIGAWCRGDXXOJ-UHFFFAOYSA-N
XLogP7.33
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.69
LogP ≤ 57.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 6-(2-fluoro-4-phenylmethoxyphenyl)-1-hydroxy-9,9-dimethyl-5-(2-methyl-1,3-thiazole-4-carbonyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(2-fluoro-4-phenylmethoxyphenyl)-1-hydroxy-9,9-dimethyl-5-(2-methyl-1,3-thiazole-4-carbonyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of 6-(2-fluoro-4-phenylmethoxyphenyl)-1-hydroxy-9,9-dimethyl-5-(2-methyl-1,3-thiazole-4-carbonyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one (CID 44574809) is 6-(2-fluoro-4-phenylmethoxyphenyl)-1-hydroxy-9,9-dimethyl-5-(2-methyl-1,3-thiazole-4-carbonyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for 6-(2-fluoro-4-phenylmethoxyphenyl)-1-hydroxy-9,9-dimethyl-5-(2-methyl-1,3-thiazole-4-carbonyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for 6-(2-fluoro-4-phenylmethoxyphenyl)-1-hydroxy-9,9-dimethyl-5-(2-methyl-1,3-thiazole-4-carbonyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one is Cc1nc(C(=O)N2c3cccc(O)c3NC3=C(C(=O)CC(C)(C)C3)C2c2ccc(OCc3ccccc3)cc2F)cs1.
What is the InChIKey of 6-(2-fluoro-4-phenylmethoxyphenyl)-1-hydroxy-9,9-dimethyl-5-(2-methyl-1,3-thiazole-4-carbonyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
The InChIKey is GYIGAWCRGDXXOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30FN3O4S/c1-19-35-25(18-42-19)32(40)37-26-10-7-11-27(38)30(26)36-24-15-33(2,3)16-28(39)29(24)31(37)22-13-12-21(14-23(22)34)41-17-20-8-5-4-6-9-20/h4-14,18,31,36,38H,15-17H2,1-3H3.
What are the key properties of 6-(2-fluoro-4-phenylmethoxyphenyl)-1-hydroxy-9,9-dimethyl-5-(2-methyl-1,3-thiazole-4-carbonyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
6-(2-fluoro-4-phenylmethoxyphenyl)-1-hydroxy-9,9-dimethyl-5-(2-methyl-1,3-thiazole-4-carbonyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 583.69 g/mol, XLogP of 7.33, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-fluoro-4-phenylmethoxyphenyl)-1-hydroxy-9,9-dimethyl-5-(2-methyl-1,3-thiazole-4-carbonyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 44574809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).