(8aS)-N-(2,6-dichloro-4-fluorophenyl)-1,3-dioxo-2-[(1S,2R)-2-phenylcyclopropyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carboxamide

C22H19Cl2FN4O3 — CID 56669674

IUPAC(8aS)-N-(2,6-dichloro-4-fluorophenyl)-1,3-dioxo-2-[(1S,2R)-2-phenylcyclopropyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carboxamide
SMILESO=C(Nc1c(Cl)cc(F)cc1Cl)N1CCN2C(=O)N([C@H]3C[C@@H]3c3ccccc3)C(=O)[C@@H]2C1
InChIInChI=1S/C22H19Cl2FN4O3/c23-15-8-13(25)9-16(24)19(15)26-21(31)27-6-7-28-18(11-27)20(30)29(22(28)32)17-10-14(17)12-4-2-1-3-5-12/h1-5,8-9,14,17-18H,6-7,10-11H2,(H,26,31)/t14-,17+,18+/m1/s1
InChIKeyCEQYKGMKRAILAB-JLSDUUJJSA-N
MW477.32 g/mol
LogP4.17
Rot. Bonds3

About (8aS)-N-(2,6-dichloro-4-fluorophenyl)-1,3-dioxo-2-[(1S,2R)-2-phenylcyclopropyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carboxamide

(8aS)-N-(2,6-dichloro-4-fluorophenyl)-1,3-dioxo-2-[(1S,2R)-2-phenylcyclopropyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carboxamide (PubChem CID 56669674) has the molecular formula C22H19Cl2FN4O3 and a molecular weight of 477.32 g/mol. Its IUPAC name is (8aS)-N-(2,6-dichloro-4-fluorophenyl)-1,3-dioxo-2-[(1S,2R)-2-phenylcyclopropyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carboxamide.

Molecular Properties

Compound Name(8aS)-N-(2,6-dichloro-4-fluorophenyl)-1,3-dioxo-2-[(1S,2R)-2-phenylcyclopropyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carboxamide
PubChem CID56669674
Molecular FormulaC22H19Cl2FN4O3
Molecular Weight477.32 g/mol
Exact Mass476.08
IUPAC Name(8aS)-N-(2,6-dichloro-4-fluorophenyl)-1,3-dioxo-2-[(1S,2R)-2-phenylcyclopropyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carboxamide
SMILESO=C(Nc1c(Cl)cc(F)cc1Cl)N1CCN2C(=O)N([C@H]3C[C@@H]3c3ccccc3)C(=O)[C@@H]2C1
InChIInChI=1S/C22H19Cl2FN4O3/c23-15-8-13(25)9-16(24)19(15)26-21(31)27-6-7-28-18(11-27)20(30)29(22(28)32)17-10-14(17)12-4-2-1-3-5-12/h1-5,8-9,14,17-18H,6-7,10-11H2,(H,26,31)/t14-,17+,18+/m1/s1
InChIKeyCEQYKGMKRAILAB-JLSDUUJJSA-N
XLogP4.17
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.32
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (8aS)-N-(2,6-dichloro-4-fluorophenyl)-1,3-dioxo-2-[(1S,2R)-2-phenylcyclopropyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carboxamide?
The IUPAC name of (8aS)-N-(2,6-dichloro-4-fluorophenyl)-1,3-dioxo-2-[(1S,2R)-2-phenylcyclopropyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carboxamide (CID 56669674) is (8aS)-N-(2,6-dichloro-4-fluorophenyl)-1,3-dioxo-2-[(1S,2R)-2-phenylcyclopropyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carboxamide.
What is the SMILES notation for (8aS)-N-(2,6-dichloro-4-fluorophenyl)-1,3-dioxo-2-[(1S,2R)-2-phenylcyclopropyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carboxamide?
The canonical SMILES for (8aS)-N-(2,6-dichloro-4-fluorophenyl)-1,3-dioxo-2-[(1S,2R)-2-phenylcyclopropyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carboxamide is O=C(Nc1c(Cl)cc(F)cc1Cl)N1CCN2C(=O)N([C@H]3C[C@@H]3c3ccccc3)C(=O)[C@@H]2C1.
What is the InChIKey of (8aS)-N-(2,6-dichloro-4-fluorophenyl)-1,3-dioxo-2-[(1S,2R)-2-phenylcyclopropyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carboxamide?
The InChIKey is CEQYKGMKRAILAB-JLSDUUJJSA-N. The full InChI is InChI=1S/C22H19Cl2FN4O3/c23-15-8-13(25)9-16(24)19(15)26-21(31)27-6-7-28-18(11-27)20(30)29(22(28)32)17-10-14(17)12-4-2-1-3-5-12/h1-5,8-9,14,17-18H,6-7,10-11H2,(H,26,31)/t14-,17+,18+/m1/s1.
What are the key properties of (8aS)-N-(2,6-dichloro-4-fluorophenyl)-1,3-dioxo-2-[(1S,2R)-2-phenylcyclopropyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carboxamide?
(8aS)-N-(2,6-dichloro-4-fluorophenyl)-1,3-dioxo-2-[(1S,2R)-2-phenylcyclopropyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carboxamide has a molecular weight of 477.32 g/mol, XLogP of 4.17, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8aS)-N-(2,6-dichloro-4-fluorophenyl)-1,3-dioxo-2-[(1S,2R)-2-phenylcyclopropyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carboxamide is sourced from PubChem (CID 56669674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).