2-[4-(cyclopropylmethyl)-7-fluoro-3-oxospiro[1,4-benzoxazine-2,1'-cyclopropane]-6-yl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione

C20H20FN3O4 — CID 137453963

IUPAC2-[4-(cyclopropylmethyl)-7-fluoro-3-oxospiro[1,4-benzoxazine-2,1'-cyclopropane]-6-yl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
SMILESO=C1C2CCCN2C(=O)N1c1cc2c(cc1F)OC1(CC1)C(=O)N2CC1CC1
InChIInChI=1S/C20H20FN3O4/c21-12-8-16-15(23(10-11-3-4-11)18(26)20(28-16)5-6-20)9-14(12)24-17(25)13-2-1-7-22(13)19(24)27/h8-9,11,13H,1-7,10H2
InChIKeyIKHUUABARQROIG-UHFFFAOYSA-N
MW385.40 g/mol
LogP2.42
Rot. Bonds3

About 2-[4-(cyclopropylmethyl)-7-fluoro-3-oxospiro[1,4-benzoxazine-2,1'-cyclopropane]-6-yl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione

2-[4-(cyclopropylmethyl)-7-fluoro-3-oxospiro[1,4-benzoxazine-2,1'-cyclopropane]-6-yl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione (PubChem CID 137453963) has the molecular formula C20H20FN3O4 and a molecular weight of 385.40 g/mol. Its IUPAC name is 2-[4-(cyclopropylmethyl)-7-fluoro-3-oxospiro[1,4-benzoxazine-2,1'-cyclopropane]-6-yl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione.

Molecular Properties

Compound Name2-[4-(cyclopropylmethyl)-7-fluoro-3-oxospiro[1,4-benzoxazine-2,1'-cyclopropane]-6-yl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
PubChem CID137453963
Molecular FormulaC20H20FN3O4
Molecular Weight385.40 g/mol
Exact Mass385.14
IUPAC Name2-[4-(cyclopropylmethyl)-7-fluoro-3-oxospiro[1,4-benzoxazine-2,1'-cyclopropane]-6-yl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
SMILESO=C1C2CCCN2C(=O)N1c1cc2c(cc1F)OC1(CC1)C(=O)N2CC1CC1
InChIInChI=1S/C20H20FN3O4/c21-12-8-16-15(23(10-11-3-4-11)18(26)20(28-16)5-6-20)9-14(12)24-17(25)13-2-1-7-22(13)19(24)27/h8-9,11,13H,1-7,10H2
InChIKeyIKHUUABARQROIG-UHFFFAOYSA-N
XLogP2.42
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.40
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[4-(cyclopropylmethyl)-7-fluoro-3-oxospiro[1,4-benzoxazine-2,1'-cyclopropane]-6-yl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione with MolForge

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Related Compounds

2-[6-(1,3-dioxo-5,6,8,8a-tetrahydroimidazo[5,1-c][1,4]oxazin-2-yl)-7-fluoro-3-oxospiro[1,4-benzoxazine-2,1'-cyclopropane]-4-yl]acetonitrile
CID 137453961
1-(7-fluoro-3-oxo-4-prop-2-ynylspiro[1,4-benzoxazine-2,1'-cyclopropane]-6-yl)-3-methylpyrrolidine-2,5-dione
CID 166942667
2-[4-chloro-2-fluoro-5-(methoxymethyl)phenyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione
CID 171984940
(7aR)-2-(2-aminophenyl)-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
CID 99975137
6-[3-[6-[2,6-dioxo-3-propyl-4-(trifluoromethyl)pyrimidin-1-yl]-7-fluoro-3-oxospiro[1,4-benzoxazine-2,1'-cyclopropane]-4-yl]prop-1-ynyl]-2-(7-fluoro-3-oxo-4-prop-2-ynylspiro[1,4-benzoxazine-2,1'-cyclopropane]-6-yl)-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
CID 166942684
2-(4-but-2-ynyl-7-fluoro-3-oxospiro[1,4-benzoxazine-2,1'-cyclopropane]-6-yl)-5-fluoroisoindole-1,3-dione;ethane
CID 142521702
(7aS)-2-(4-chlorophenyl)-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
CID 93242728
2-thiophen-3-yl-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
CID 102323010
2-(2-chlorophenyl)-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione
CID 43402856
2-(3-aminophenyl)-5,6,7,8,9,9a-hexahydroimidazo[1,5-a]azepine-1,3-dione
CID 64564655
2-[(4-fluorophenyl)methyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
CID 42923851
2-(2-methyl-5-nitrophenyl)-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
CID 46786396

Frequently Asked Questions

What is the IUPAC name of 2-[4-(cyclopropylmethyl)-7-fluoro-3-oxospiro[1,4-benzoxazine-2,1'-cyclopropane]-6-yl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?
The IUPAC name of 2-[4-(cyclopropylmethyl)-7-fluoro-3-oxospiro[1,4-benzoxazine-2,1'-cyclopropane]-6-yl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione (CID 137453963) is 2-[4-(cyclopropylmethyl)-7-fluoro-3-oxospiro[1,4-benzoxazine-2,1'-cyclopropane]-6-yl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione.
What is the SMILES notation for 2-[4-(cyclopropylmethyl)-7-fluoro-3-oxospiro[1,4-benzoxazine-2,1'-cyclopropane]-6-yl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?
The canonical SMILES for 2-[4-(cyclopropylmethyl)-7-fluoro-3-oxospiro[1,4-benzoxazine-2,1'-cyclopropane]-6-yl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione is O=C1C2CCCN2C(=O)N1c1cc2c(cc1F)OC1(CC1)C(=O)N2CC1CC1.
What is the InChIKey of 2-[4-(cyclopropylmethyl)-7-fluoro-3-oxospiro[1,4-benzoxazine-2,1'-cyclopropane]-6-yl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?
The InChIKey is IKHUUABARQROIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O4/c21-12-8-16-15(23(10-11-3-4-11)18(26)20(28-16)5-6-20)9-14(12)24-17(25)13-2-1-7-22(13)19(24)27/h8-9,11,13H,1-7,10H2.
What are the key properties of 2-[4-(cyclopropylmethyl)-7-fluoro-3-oxospiro[1,4-benzoxazine-2,1'-cyclopropane]-6-yl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?
2-[4-(cyclopropylmethyl)-7-fluoro-3-oxospiro[1,4-benzoxazine-2,1'-cyclopropane]-6-yl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione has a molecular weight of 385.40 g/mol, XLogP of 2.42, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(cyclopropylmethyl)-7-fluoro-3-oxospiro[1,4-benzoxazine-2,1'-cyclopropane]-6-yl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione is sourced from PubChem (CID 137453963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).