N-[(7S,8aS)-2-(4-bromophenyl)-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]furan-2-carboxamide

C18H16BrN3O4 — CID 7051206

IUPACN-[(7S,8aS)-2-(4-bromophenyl)-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]furan-2-carboxamide
SMILESO=C(N[C@H]1CCN2C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]2C1)c1ccco1
InChIInChI=1S/C18H16BrN3O4/c19-11-3-5-13(6-4-11)22-17(24)14-10-12(7-8-21(14)18(22)25)20-16(23)15-2-1-9-26-15/h1-6,9,12,14H,7-8,10H2,(H,20,23)/t12-,14-/m0/s1
InChIKeyBOWWVJZOCRCJCF-JSGCOSHPSA-N
MW418.25 g/mol
LogP2.77
Rot. Bonds3

About N-[(7S,8aS)-2-(4-bromophenyl)-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]furan-2-carboxamide

N-[(7S,8aS)-2-(4-bromophenyl)-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]furan-2-carboxamide (PubChem CID 7051206) has the molecular formula C18H16BrN3O4 and a molecular weight of 418.25 g/mol. Its IUPAC name is N-[(7S,8aS)-2-(4-bromophenyl)-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[(7S,8aS)-2-(4-bromophenyl)-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]furan-2-carboxamide
PubChem CID7051206
Molecular FormulaC18H16BrN3O4
Molecular Weight418.25 g/mol
Exact Mass417.03
IUPAC NameN-[(7S,8aS)-2-(4-bromophenyl)-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]furan-2-carboxamide
SMILESO=C(N[C@H]1CCN2C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]2C1)c1ccco1
InChIInChI=1S/C18H16BrN3O4/c19-11-3-5-13(6-4-11)22-17(24)14-10-12(7-8-21(14)18(22)25)20-16(23)15-2-1-9-26-15/h1-6,9,12,14H,7-8,10H2,(H,20,23)/t12-,14-/m0/s1
InChIKeyBOWWVJZOCRCJCF-JSGCOSHPSA-N
XLogP2.77
TPSA82.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.25
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(4-bromophenyl)-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]furan-2-carboxamide
CID 3675744
N-[(7S,8aS)-2-(5-chloro-2-methoxyphenyl)-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]furan-2-carboxamide
CID 7051204
N-(2-bromo-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl)furan-2-carboxamide
CID 3496154
N-[1-(4-bromobenzoyl)piperidin-4-yl]furan-2-carboxamide
CID 108550026
1-(4-methylphenyl)-3-[2-(4-methylphenyl)-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]urea
CID 3759076
N-[(7S,8aR)-1,3-dioxo-2-(4-propan-2-ylphenyl)-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]-1-methylpyrrole-2-carboxamide
CID 162812379
N-[(7S,8aR)-1,3-dioxo-2-(4-propan-2-ylphenyl)-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]pyridine-4-carboxamide
CID 163072708
N-[2-(4-chlorophenyl)-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]pyrazine-2-carboxamide
CID 3859825
N-[(7S,8aS)-1,3-dioxo-2-(4-propan-2-ylphenyl)-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]-2-chloropyridine-4-carboxamide
CID 7050275
N-[(7S,8aR)-2-(4-acetylphenyl)-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]-2-thiophen-2-ylacetamide
CID 162803811
1-acetyl-N-[(7S,8aS)-2-(4-chlorophenyl)-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]piperidine-4-carboxamide
CID 7050303
N-(4-bromocyclohexyl)furan-2-carboxamide
CID 114309141

Frequently Asked Questions

What is the IUPAC name of N-[(7S,8aS)-2-(4-bromophenyl)-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]furan-2-carboxamide?
The IUPAC name of N-[(7S,8aS)-2-(4-bromophenyl)-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]furan-2-carboxamide (CID 7051206) is N-[(7S,8aS)-2-(4-bromophenyl)-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]furan-2-carboxamide.
What is the SMILES notation for N-[(7S,8aS)-2-(4-bromophenyl)-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]furan-2-carboxamide?
The canonical SMILES for N-[(7S,8aS)-2-(4-bromophenyl)-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]furan-2-carboxamide is O=C(N[C@H]1CCN2C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]2C1)c1ccco1.
What is the InChIKey of N-[(7S,8aS)-2-(4-bromophenyl)-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]furan-2-carboxamide?
The InChIKey is BOWWVJZOCRCJCF-JSGCOSHPSA-N. The full InChI is InChI=1S/C18H16BrN3O4/c19-11-3-5-13(6-4-11)22-17(24)14-10-12(7-8-21(14)18(22)25)20-16(23)15-2-1-9-26-15/h1-6,9,12,14H,7-8,10H2,(H,20,23)/t12-,14-/m0/s1.
What are the key properties of N-[(7S,8aS)-2-(4-bromophenyl)-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]furan-2-carboxamide?
N-[(7S,8aS)-2-(4-bromophenyl)-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]furan-2-carboxamide has a molecular weight of 418.25 g/mol, XLogP of 2.77, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7S,8aS)-2-(4-bromophenyl)-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]furan-2-carboxamide is sourced from PubChem (CID 7051206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).