(4R)-N-(4-fluorophenyl)-4-propan-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide

C22H22FN3O — CID 92747503

IUPAC(4R)-N-(4-fluorophenyl)-4-propan-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
SMILESCC(C)[C@@H]1c2cccn2-c2ccccc2CN1C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C22H22FN3O/c1-15(2)21-20-8-5-13-25(20)19-7-4-3-6-16(19)14-26(21)22(27)24-18-11-9-17(23)10-12-18/h3-13,15,21H,14H2,1-2H3,(H,24,27)/t21-/m1/s1
InChIKeyHSPJNGRVBJZFRQ-OAQYLSRUSA-N
MW363.44 g/mol
LogP5.36
Rot. Bonds2

About (4R)-N-(4-fluorophenyl)-4-propan-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide

(4R)-N-(4-fluorophenyl)-4-propan-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide (PubChem CID 92747503) has the molecular formula C22H22FN3O and a molecular weight of 363.44 g/mol. Its IUPAC name is (4R)-N-(4-fluorophenyl)-4-propan-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide.

Molecular Properties

Compound Name(4R)-N-(4-fluorophenyl)-4-propan-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
PubChem CID92747503
Molecular FormulaC22H22FN3O
Molecular Weight363.44 g/mol
Exact Mass363.17
IUPAC Name(4R)-N-(4-fluorophenyl)-4-propan-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
SMILESCC(C)[C@@H]1c2cccn2-c2ccccc2CN1C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C22H22FN3O/c1-15(2)21-20-8-5-13-25(20)19-7-4-3-6-16(19)14-26(21)22(27)24-18-11-9-17(23)10-12-18/h3-13,15,21H,14H2,1-2H3,(H,24,27)/t21-/m1/s1
InChIKeyHSPJNGRVBJZFRQ-OAQYLSRUSA-N
XLogP5.36
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.44
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4R)-N-(4-fluorophenyl)-4-propan-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?
The IUPAC name of (4R)-N-(4-fluorophenyl)-4-propan-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide (CID 92747503) is (4R)-N-(4-fluorophenyl)-4-propan-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide.
What is the SMILES notation for (4R)-N-(4-fluorophenyl)-4-propan-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?
The canonical SMILES for (4R)-N-(4-fluorophenyl)-4-propan-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide is CC(C)[C@@H]1c2cccn2-c2ccccc2CN1C(=O)Nc1ccc(F)cc1.
What is the InChIKey of (4R)-N-(4-fluorophenyl)-4-propan-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?
The InChIKey is HSPJNGRVBJZFRQ-OAQYLSRUSA-N. The full InChI is InChI=1S/C22H22FN3O/c1-15(2)21-20-8-5-13-25(20)19-7-4-3-6-16(19)14-26(21)22(27)24-18-11-9-17(23)10-12-18/h3-13,15,21H,14H2,1-2H3,(H,24,27)/t21-/m1/s1.
What are the key properties of (4R)-N-(4-fluorophenyl)-4-propan-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?
(4R)-N-(4-fluorophenyl)-4-propan-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide has a molecular weight of 363.44 g/mol, XLogP of 5.36, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-N-(4-fluorophenyl)-4-propan-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide is sourced from PubChem (CID 92747503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).