N-[(7S,8aR)-1,3-dioxo-2-prop-2-enyl-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]-3-chloro-4-fluorobenzamide

C17H17ClFN3O3 — CID 162806375

IUPACN-[(7S,8aR)-1,3-dioxo-2-prop-2-enyl-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]-3-chloro-4-fluorobenzamide
SMILESC=CCN1C(=O)[C@H]2C[C@@H](NC(=O)c3ccc(F)c(Cl)c3)CCN2C1=O
InChIInChI=1S/C17H17ClFN3O3/c1-2-6-22-16(24)14-9-11(5-7-21(14)17(22)25)20-15(23)10-3-4-13(19)12(18)8-10/h2-4,8,11,14H,1,5-7,9H2,(H,20,23)/t11-,14+/m0/s1
InChIKeyPGLKUIMQFBQOOW-SMDDNHRTSA-N
MW365.79 g/mol
LogP2.19
Rot. Bonds4

About N-[(7S,8aR)-1,3-dioxo-2-prop-2-enyl-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]-3-chloro-4-fluorobenzamide

N-[(7S,8aR)-1,3-dioxo-2-prop-2-enyl-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]-3-chloro-4-fluorobenzamide (PubChem CID 162806375) has the molecular formula C17H17ClFN3O3 and a molecular weight of 365.79 g/mol. Its IUPAC name is N-[(7S,8aR)-1,3-dioxo-2-prop-2-enyl-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]-3-chloro-4-fluorobenzamide.

Molecular Properties

Compound NameN-[(7S,8aR)-1,3-dioxo-2-prop-2-enyl-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]-3-chloro-4-fluorobenzamide
PubChem CID162806375
Molecular FormulaC17H17ClFN3O3
Molecular Weight365.79 g/mol
Exact Mass365.09
IUPAC NameN-[(7S,8aR)-1,3-dioxo-2-prop-2-enyl-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]-3-chloro-4-fluorobenzamide
SMILESC=CCN1C(=O)[C@H]2C[C@@H](NC(=O)c3ccc(F)c(Cl)c3)CCN2C1=O
InChIInChI=1S/C17H17ClFN3O3/c1-2-6-22-16(24)14-9-11(5-7-21(14)17(22)25)20-15(23)10-3-4-13(19)12(18)8-10/h2-4,8,11,14H,1,5-7,9H2,(H,20,23)/t11-,14+/m0/s1
InChIKeyPGLKUIMQFBQOOW-SMDDNHRTSA-N
XLogP2.19
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.79
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-4-fluoro-N-[2-(3-methylsulfanylphenyl)-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]benzamide
CID 3362296
N-[(7S,8aS)-1,3-dioxo-2-prop-2-enyl-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]-1-methylpyrrole-2-carboxamide
CID 7050305
3-chloro-N-[(3S,7S,10R,12S)-4-(cyclohexanecarbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]-4-fluorobenzamide
CID 11865944
3-chloro-4-fluoro-N-[(3S,7S,10R,12S)-4-(2-methoxyacetyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]benzamide
CID 11865945
N-[(7R,8aS)-2-(3-chloro-4-fluorophenyl)-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]-2-methylsulfanylacetamide
CID 162871476
N-[(7R,8aS)-2-(3-chloro-4-fluorophenyl)-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]thiophene-2-carboxamide
CID 163087135
3-chloro-4-fluoro-N-[(3S,4S,9S,11R)-11-hydroxy-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-4-yl]benzamide
CID 11866084
3-chloro-4-fluoro-N-[(3R)-pyrrolidin-3-yl]benzamide
CID 82878959
3-chloro-N-[1-[(4-ethylphenyl)methyl]piperidin-4-yl]-4-fluorobenzamide
CID 24964486
3-chloro-N-[11-(cyclopropylmethoxy)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-4-yl]-4-fluorobenzamide
CID 3791773
3-chloro-N-[(3S,4R,9S,11R)-11-(cyclopropylmethoxy)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-4-yl]-4-fluorobenzamide
CID 162849927
N-[(4R,7S,8aS)-4-[3-(cyclopropylamino)-3-oxopropyl]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-3-chloro-4-fluorobenzamide
CID 26762735

Frequently Asked Questions

What is the IUPAC name of N-[(7S,8aR)-1,3-dioxo-2-prop-2-enyl-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]-3-chloro-4-fluorobenzamide?
The IUPAC name of N-[(7S,8aR)-1,3-dioxo-2-prop-2-enyl-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]-3-chloro-4-fluorobenzamide (CID 162806375) is N-[(7S,8aR)-1,3-dioxo-2-prop-2-enyl-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]-3-chloro-4-fluorobenzamide.
What is the SMILES notation for N-[(7S,8aR)-1,3-dioxo-2-prop-2-enyl-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]-3-chloro-4-fluorobenzamide?
The canonical SMILES for N-[(7S,8aR)-1,3-dioxo-2-prop-2-enyl-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]-3-chloro-4-fluorobenzamide is C=CCN1C(=O)[C@H]2C[C@@H](NC(=O)c3ccc(F)c(Cl)c3)CCN2C1=O.
What is the InChIKey of N-[(7S,8aR)-1,3-dioxo-2-prop-2-enyl-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]-3-chloro-4-fluorobenzamide?
The InChIKey is PGLKUIMQFBQOOW-SMDDNHRTSA-N. The full InChI is InChI=1S/C17H17ClFN3O3/c1-2-6-22-16(24)14-9-11(5-7-21(14)17(22)25)20-15(23)10-3-4-13(19)12(18)8-10/h2-4,8,11,14H,1,5-7,9H2,(H,20,23)/t11-,14+/m0/s1.
What are the key properties of N-[(7S,8aR)-1,3-dioxo-2-prop-2-enyl-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]-3-chloro-4-fluorobenzamide?
N-[(7S,8aR)-1,3-dioxo-2-prop-2-enyl-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]-3-chloro-4-fluorobenzamide has a molecular weight of 365.79 g/mol, XLogP of 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7S,8aR)-1,3-dioxo-2-prop-2-enyl-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]-3-chloro-4-fluorobenzamide is sourced from PubChem (CID 162806375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).