2-[6-(4-fluoro-3-phenoxyphenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-[(2-methoxyphenyl)methyl]acetamide

C37H36FN3O4 — CID 19056420

IUPAC2-[6-(4-fluoro-3-phenoxyphenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-[(2-methoxyphenyl)methyl]acetamide
SMILESCOc1ccccc1CNC(=O)CN1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)C1c1ccc(F)c(Oc2ccccc2)c1
InChIInChI=1S/C37H36FN3O4/c1-37(2)20-29-35(31(42)21-37)36(24-17-18-27(38)33(19-24)45-26-12-5-4-6-13-26)41(30-15-9-8-14-28(30)40-29)23-34(43)39-22-25-11-7-10-16-32(25)44-3/h4-19,36,40H,20-23H2,1-3H3,(H,39,43)
InChIKeyJAQPBUAHUQGDQL-UHFFFAOYSA-N
MW605.71 g/mol
LogP7.56
Rot. Bonds8

About 2-[6-(4-fluoro-3-phenoxyphenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-[(2-methoxyphenyl)methyl]acetamide

2-[6-(4-fluoro-3-phenoxyphenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-[(2-methoxyphenyl)methyl]acetamide (PubChem CID 19056420) has the molecular formula C37H36FN3O4 and a molecular weight of 605.71 g/mol. Its IUPAC name is 2-[6-(4-fluoro-3-phenoxyphenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-[(2-methoxyphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[6-(4-fluoro-3-phenoxyphenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-[(2-methoxyphenyl)methyl]acetamide
PubChem CID19056420
Molecular FormulaC37H36FN3O4
Molecular Weight605.71 g/mol
Exact Mass605.27
IUPAC Name2-[6-(4-fluoro-3-phenoxyphenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-[(2-methoxyphenyl)methyl]acetamide
SMILESCOc1ccccc1CNC(=O)CN1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)C1c1ccc(F)c(Oc2ccccc2)c1
InChIInChI=1S/C37H36FN3O4/c1-37(2)20-29-35(31(42)21-37)36(24-17-18-27(38)33(19-24)45-26-12-5-4-6-13-26)41(30-15-9-8-14-28(30)40-29)23-34(43)39-22-25-11-7-10-16-32(25)44-3/h4-19,36,40H,20-23H2,1-3H3,(H,39,43)
InChIKeyJAQPBUAHUQGDQL-UHFFFAOYSA-N
XLogP7.56
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.71
LogP ≤ 57.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[6-(4-fluoro-3-phenoxyphenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-[(2-methoxyphenyl)methyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(4-fluoro-3-phenoxyphenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-[(2-methoxyphenyl)methyl]acetamide?
The IUPAC name of 2-[6-(4-fluoro-3-phenoxyphenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-[(2-methoxyphenyl)methyl]acetamide (CID 19056420) is 2-[6-(4-fluoro-3-phenoxyphenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-[(2-methoxyphenyl)methyl]acetamide.
What is the SMILES notation for 2-[6-(4-fluoro-3-phenoxyphenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-[(2-methoxyphenyl)methyl]acetamide?
The canonical SMILES for 2-[6-(4-fluoro-3-phenoxyphenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-[(2-methoxyphenyl)methyl]acetamide is COc1ccccc1CNC(=O)CN1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)C1c1ccc(F)c(Oc2ccccc2)c1.
What is the InChIKey of 2-[6-(4-fluoro-3-phenoxyphenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-[(2-methoxyphenyl)methyl]acetamide?
The InChIKey is JAQPBUAHUQGDQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36FN3O4/c1-37(2)20-29-35(31(42)21-37)36(24-17-18-27(38)33(19-24)45-26-12-5-4-6-13-26)41(30-15-9-8-14-28(30)40-29)23-34(43)39-22-25-11-7-10-16-32(25)44-3/h4-19,36,40H,20-23H2,1-3H3,(H,39,43).
What are the key properties of 2-[6-(4-fluoro-3-phenoxyphenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-[(2-methoxyphenyl)methyl]acetamide?
2-[6-(4-fluoro-3-phenoxyphenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-[(2-methoxyphenyl)methyl]acetamide has a molecular weight of 605.71 g/mol, XLogP of 7.56, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(4-fluoro-3-phenoxyphenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-[(2-methoxyphenyl)methyl]acetamide is sourced from PubChem (CID 19056420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).