1-[(7R,8aS)-2-(3-fluorophenyl)-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]-3-propan-2-ylurea

C17H21FN4O3 — CID 162813528

IUPAC1-[(7R,8aS)-2-(3-fluorophenyl)-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)N[C@@H]1CCN2C(=O)N(c3cccc(F)c3)C(=O)[C@@H]2C1
InChIInChI=1S/C17H21FN4O3/c1-10(2)19-16(24)20-12-6-7-21-14(9-12)15(23)22(17(21)25)13-5-3-4-11(18)8-13/h3-5,8,10,12,14H,6-7,9H2,1-2H3,(H2,19,20,24)/t12-,14+/m1/s1
InChIKeyRYLNFRMKAZMICU-OCCSQVGLSA-N
MW348.38 g/mol
LogP1.83
Rot. Bonds3

About 1-[(7R,8aS)-2-(3-fluorophenyl)-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]-3-propan-2-ylurea

1-[(7R,8aS)-2-(3-fluorophenyl)-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]-3-propan-2-ylurea (PubChem CID 162813528) has the molecular formula C17H21FN4O3 and a molecular weight of 348.38 g/mol. Its IUPAC name is 1-[(7R,8aS)-2-(3-fluorophenyl)-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[(7R,8aS)-2-(3-fluorophenyl)-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]-3-propan-2-ylurea
PubChem CID162813528
Molecular FormulaC17H21FN4O3
Molecular Weight348.38 g/mol
Exact Mass348.16
IUPAC Name1-[(7R,8aS)-2-(3-fluorophenyl)-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)N[C@@H]1CCN2C(=O)N(c3cccc(F)c3)C(=O)[C@@H]2C1
InChIInChI=1S/C17H21FN4O3/c1-10(2)19-16(24)20-12-6-7-21-14(9-12)15(23)22(17(21)25)13-5-3-4-11(18)8-13/h3-5,8,10,12,14H,6-7,9H2,1-2H3,(H2,19,20,24)/t12-,14+/m1/s1
InChIKeyRYLNFRMKAZMICU-OCCSQVGLSA-N
XLogP1.83
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.38
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[1,3-dioxo-2-[3-(trifluoromethyl)phenyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]-3-propan-2-ylurea
CID 3864696
1-[(7S,8aS)-1,3-dioxo-2-[3-(trifluoromethyl)phenyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]-3-propan-2-ylurea
CID 7050245
N-[2-(3-fluorophenyl)-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]-2-methylsulfanylacetamide
CID 3854996
1-[2-(3,5-dimethoxyphenyl)-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]-3-propan-2-ylurea
CID 3578583
1-[2-(2-chloroethyl)-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]-3-propan-2-ylurea
CID 3785445
N-[(7S,8aR)-2-(3-acetylphenyl)-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]-2-methylsulfanylacetamide
CID 162809107
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,8aS)-2-(3-methylsulfanylphenyl)-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]-2-thiophen-2-ylacetamide
CID 7049026
1-[1-(3-fluorobenzoyl)pyrrolidin-3-yl]-3-propan-2-ylurea
CID 53016500
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
2-(3-fluorophenyl)-5,6,8,8a-tetrahydroimidazo[5,1-c][1,4]thiazine-1,3-dione
CID 82906161
2-chloro-N-[2-(3-methoxyphenyl)-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]pyridine-4-carboxamide
CID 3782760

Frequently Asked Questions

What is the IUPAC name of 1-[(7R,8aS)-2-(3-fluorophenyl)-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]-3-propan-2-ylurea?
The IUPAC name of 1-[(7R,8aS)-2-(3-fluorophenyl)-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]-3-propan-2-ylurea (CID 162813528) is 1-[(7R,8aS)-2-(3-fluorophenyl)-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]-3-propan-2-ylurea.
What is the SMILES notation for 1-[(7R,8aS)-2-(3-fluorophenyl)-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]-3-propan-2-ylurea?
The canonical SMILES for 1-[(7R,8aS)-2-(3-fluorophenyl)-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]-3-propan-2-ylurea is CC(C)NC(=O)N[C@@H]1CCN2C(=O)N(c3cccc(F)c3)C(=O)[C@@H]2C1.
What is the InChIKey of 1-[(7R,8aS)-2-(3-fluorophenyl)-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]-3-propan-2-ylurea?
The InChIKey is RYLNFRMKAZMICU-OCCSQVGLSA-N. The full InChI is InChI=1S/C17H21FN4O3/c1-10(2)19-16(24)20-12-6-7-21-14(9-12)15(23)22(17(21)25)13-5-3-4-11(18)8-13/h3-5,8,10,12,14H,6-7,9H2,1-2H3,(H2,19,20,24)/t12-,14+/m1/s1.
What are the key properties of 1-[(7R,8aS)-2-(3-fluorophenyl)-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]-3-propan-2-ylurea?
1-[(7R,8aS)-2-(3-fluorophenyl)-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]-3-propan-2-ylurea has a molecular weight of 348.38 g/mol, XLogP of 1.83, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(7R,8aS)-2-(3-fluorophenyl)-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]-3-propan-2-ylurea is sourced from PubChem (CID 162813528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).