methyl 7-[3-methyl-4-[2-(trifluoromethyl)phenyl]benzoyl]-7,11-dihydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-3-carboxylate

C29H23F3N2O3 — CID 161325095

IUPACmethyl 7-[3-methyl-4-[2-(trifluoromethyl)phenyl]benzoyl]-7,11-dihydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-3-carboxylate
SMILESCOC(=O)c1ccc2c(c1)NC=C1C(C(=O)c3ccc(-c4ccccc4C(F)(F)F)c(C)c3)C=CN1C2
InChIInChI=1S/C29H23F3N2O3/c1-17-13-18(9-10-21(17)22-5-3-4-6-24(22)29(30,31)32)27(35)23-11-12-34-16-20-8-7-19(28(36)37-2)14-25(20)33-15-26(23)34/h3-15,23,33H,16H2,1-2H3
InChIKeyVKQUZNIEFWWYFG-UHFFFAOYSA-N
MW504.51 g/mol
LogP6.56
Rot. Bonds4

About methyl 7-[3-methyl-4-[2-(trifluoromethyl)phenyl]benzoyl]-7,11-dihydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-3-carboxylate

methyl 7-[3-methyl-4-[2-(trifluoromethyl)phenyl]benzoyl]-7,11-dihydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-3-carboxylate (PubChem CID 161325095) has the molecular formula C29H23F3N2O3 and a molecular weight of 504.51 g/mol. Its IUPAC name is methyl 7-[3-methyl-4-[2-(trifluoromethyl)phenyl]benzoyl]-7,11-dihydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-3-carboxylate.

Molecular Properties

Compound Namemethyl 7-[3-methyl-4-[2-(trifluoromethyl)phenyl]benzoyl]-7,11-dihydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-3-carboxylate
PubChem CID161325095
Molecular FormulaC29H23F3N2O3
Molecular Weight504.51 g/mol
Exact Mass504.17
IUPAC Namemethyl 7-[3-methyl-4-[2-(trifluoromethyl)phenyl]benzoyl]-7,11-dihydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-3-carboxylate
SMILESCOC(=O)c1ccc2c(c1)NC=C1C(C(=O)c3ccc(-c4ccccc4C(F)(F)F)c(C)c3)C=CN1C2
InChIInChI=1S/C29H23F3N2O3/c1-17-13-18(9-10-21(17)22-5-3-4-6-24(22)29(30,31)32)27(35)23-11-12-34-16-20-8-7-19(28(36)37-2)14-25(20)33-15-26(23)34/h3-15,23,33H,16H2,1-2H3
InChIKeyVKQUZNIEFWWYFG-UHFFFAOYSA-N
XLogP6.56
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.51
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 7-[3-methyl-4-[2-(trifluoromethyl)phenyl]benzoyl]-7,11-dihydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-3-carboxylate?
The IUPAC name of methyl 7-[3-methyl-4-[2-(trifluoromethyl)phenyl]benzoyl]-7,11-dihydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-3-carboxylate (CID 161325095) is methyl 7-[3-methyl-4-[2-(trifluoromethyl)phenyl]benzoyl]-7,11-dihydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-3-carboxylate.
What is the SMILES notation for methyl 7-[3-methyl-4-[2-(trifluoromethyl)phenyl]benzoyl]-7,11-dihydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-3-carboxylate?
The canonical SMILES for methyl 7-[3-methyl-4-[2-(trifluoromethyl)phenyl]benzoyl]-7,11-dihydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-3-carboxylate is COC(=O)c1ccc2c(c1)NC=C1C(C(=O)c3ccc(-c4ccccc4C(F)(F)F)c(C)c3)C=CN1C2.
What is the InChIKey of methyl 7-[3-methyl-4-[2-(trifluoromethyl)phenyl]benzoyl]-7,11-dihydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-3-carboxylate?
The InChIKey is VKQUZNIEFWWYFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23F3N2O3/c1-17-13-18(9-10-21(17)22-5-3-4-6-24(22)29(30,31)32)27(35)23-11-12-34-16-20-8-7-19(28(36)37-2)14-25(20)33-15-26(23)34/h3-15,23,33H,16H2,1-2H3.
What are the key properties of methyl 7-[3-methyl-4-[2-(trifluoromethyl)phenyl]benzoyl]-7,11-dihydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-3-carboxylate?
methyl 7-[3-methyl-4-[2-(trifluoromethyl)phenyl]benzoyl]-7,11-dihydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-3-carboxylate has a molecular weight of 504.51 g/mol, XLogP of 6.56, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[3-methyl-4-[2-(trifluoromethyl)phenyl]benzoyl]-7,11-dihydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-3-carboxylate is sourced from PubChem (CID 161325095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).