3-(5-chloro-2-fluorophenyl)-N-[1-(3-fluoropyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-8-methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide

C25H32ClF2N5O2 — CID 68917429

IUPAC3-(5-chloro-2-fluorophenyl)-N-[1-(3-fluoropyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-8-methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide
SMILESCN1CCCn2c(-c3cc(Cl)ccc3F)nc(C(=O)NC(C(=O)N3CCC(F)C3)C(C)(C)C)c2C1
InChIInChI=1S/C25H32ClF2N5O2/c1-25(2,3)21(24(35)32-11-8-16(27)13-32)30-23(34)20-19-14-31(4)9-5-10-33(19)22(29-20)17-12-15(26)6-7-18(17)28/h6-7,12,16,21H,5,8-11,13-14H2,1-4H3,(H,30,34)
InChIKeyHSBHLUCGJFZOPL-UHFFFAOYSA-N
MW508.01 g/mol
LogP3.89
Rot. Bonds4

About 3-(5-chloro-2-fluorophenyl)-N-[1-(3-fluoropyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-8-methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide

3-(5-chloro-2-fluorophenyl)-N-[1-(3-fluoropyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-8-methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide (PubChem CID 68917429) has the molecular formula C25H32ClF2N5O2 and a molecular weight of 508.01 g/mol. Its IUPAC name is 3-(5-chloro-2-fluorophenyl)-N-[1-(3-fluoropyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-8-methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide.

Molecular Properties

Compound Name3-(5-chloro-2-fluorophenyl)-N-[1-(3-fluoropyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-8-methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide
PubChem CID68917429
Molecular FormulaC25H32ClF2N5O2
Molecular Weight508.01 g/mol
Exact Mass507.22
IUPAC Name3-(5-chloro-2-fluorophenyl)-N-[1-(3-fluoropyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-8-methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide
SMILESCN1CCCn2c(-c3cc(Cl)ccc3F)nc(C(=O)NC(C(=O)N3CCC(F)C3)C(C)(C)C)c2C1
InChIInChI=1S/C25H32ClF2N5O2/c1-25(2,3)21(24(35)32-11-8-16(27)13-32)30-23(34)20-19-14-31(4)9-5-10-33(19)22(29-20)17-12-15(26)6-7-18(17)28/h6-7,12,16,21H,5,8-11,13-14H2,1-4H3,(H,30,34)
InChIKeyHSBHLUCGJFZOPL-UHFFFAOYSA-N
XLogP3.89
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.01
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-(5-chloro-2-fluorophenyl)-N-[1-(3-fluoropyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-8-methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-fluorophenyl)-N-[1-(3-fluoropyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-8-methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide?
The IUPAC name of 3-(5-chloro-2-fluorophenyl)-N-[1-(3-fluoropyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-8-methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide (CID 68917429) is 3-(5-chloro-2-fluorophenyl)-N-[1-(3-fluoropyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-8-methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide.
What is the SMILES notation for 3-(5-chloro-2-fluorophenyl)-N-[1-(3-fluoropyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-8-methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide?
The canonical SMILES for 3-(5-chloro-2-fluorophenyl)-N-[1-(3-fluoropyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-8-methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide is CN1CCCn2c(-c3cc(Cl)ccc3F)nc(C(=O)NC(C(=O)N3CCC(F)C3)C(C)(C)C)c2C1.
What is the InChIKey of 3-(5-chloro-2-fluorophenyl)-N-[1-(3-fluoropyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-8-methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide?
The InChIKey is HSBHLUCGJFZOPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32ClF2N5O2/c1-25(2,3)21(24(35)32-11-8-16(27)13-32)30-23(34)20-19-14-31(4)9-5-10-33(19)22(29-20)17-12-15(26)6-7-18(17)28/h6-7,12,16,21H,5,8-11,13-14H2,1-4H3,(H,30,34).
What are the key properties of 3-(5-chloro-2-fluorophenyl)-N-[1-(3-fluoropyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-8-methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide?
3-(5-chloro-2-fluorophenyl)-N-[1-(3-fluoropyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-8-methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide has a molecular weight of 508.01 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2-fluorophenyl)-N-[1-(3-fluoropyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-8-methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide is sourced from PubChem (CID 68917429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).