1-cyclopropyl-7-(4,5-dihydroxy-3,3a,4,5,6,8a-hexahydro-1H-cyclohepta[c]pyrrol-2-yl)-6-fluoro-5,8-dimethylquinazoline-2,4-dione

C22H26FN3O4 — CID 90882682

IUPAC1-cyclopropyl-7-(4,5-dihydroxy-3,3a,4,5,6,8a-hexahydro-1H-cyclohepta[c]pyrrol-2-yl)-6-fluoro-5,8-dimethylquinazoline-2,4-dione
SMILESCc1c(F)c(N2CC3C=CCC(O)C(O)C3C2)c(C)c2c1c(=O)[nH]c(=O)n2C1CC1
InChIInChI=1S/C22H26FN3O4/c1-10-16-18(26(13-6-7-13)22(30)24-21(16)29)11(2)19(17(10)23)25-8-12-4-3-5-15(27)20(28)14(12)9-25/h3-4,12-15,20,27-28H,5-9H2,1-2H3,(H,24,29,30)
InChIKeyHBSHXLHNNBIKRC-UHFFFAOYSA-N
MW415.47 g/mol
LogP1.51
Rot. Bonds2

About 1-cyclopropyl-7-(4,5-dihydroxy-3,3a,4,5,6,8a-hexahydro-1H-cyclohepta[c]pyrrol-2-yl)-6-fluoro-5,8-dimethylquinazoline-2,4-dione

1-cyclopropyl-7-(4,5-dihydroxy-3,3a,4,5,6,8a-hexahydro-1H-cyclohepta[c]pyrrol-2-yl)-6-fluoro-5,8-dimethylquinazoline-2,4-dione (PubChem CID 90882682) has the molecular formula C22H26FN3O4 and a molecular weight of 415.47 g/mol. Its IUPAC name is 1-cyclopropyl-7-(4,5-dihydroxy-3,3a,4,5,6,8a-hexahydro-1H-cyclohepta[c]pyrrol-2-yl)-6-fluoro-5,8-dimethylquinazoline-2,4-dione.

Molecular Properties

Compound Name1-cyclopropyl-7-(4,5-dihydroxy-3,3a,4,5,6,8a-hexahydro-1H-cyclohepta[c]pyrrol-2-yl)-6-fluoro-5,8-dimethylquinazoline-2,4-dione
PubChem CID90882682
Molecular FormulaC22H26FN3O4
Molecular Weight415.47 g/mol
Exact Mass415.19
IUPAC Name1-cyclopropyl-7-(4,5-dihydroxy-3,3a,4,5,6,8a-hexahydro-1H-cyclohepta[c]pyrrol-2-yl)-6-fluoro-5,8-dimethylquinazoline-2,4-dione
SMILESCc1c(F)c(N2CC3C=CCC(O)C(O)C3C2)c(C)c2c1c(=O)[nH]c(=O)n2C1CC1
InChIInChI=1S/C22H26FN3O4/c1-10-16-18(26(13-6-7-13)22(30)24-21(16)29)11(2)19(17(10)23)25-8-12-4-3-5-15(27)20(28)14(12)9-25/h3-4,12-15,20,27-28H,5-9H2,1-2H3,(H,24,29,30)
InChIKeyHBSHXLHNNBIKRC-UHFFFAOYSA-N
XLogP1.51
TPSA98.56 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.47
LogP ≤ 51.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-7-(4,5-dihydroxy-3,3a,4,5,6,8a-hexahydro-1H-cyclohepta[c]pyrrol-2-yl)-6-fluoro-5,8-dimethylquinazoline-2,4-dione?
The IUPAC name of 1-cyclopropyl-7-(4,5-dihydroxy-3,3a,4,5,6,8a-hexahydro-1H-cyclohepta[c]pyrrol-2-yl)-6-fluoro-5,8-dimethylquinazoline-2,4-dione (CID 90882682) is 1-cyclopropyl-7-(4,5-dihydroxy-3,3a,4,5,6,8a-hexahydro-1H-cyclohepta[c]pyrrol-2-yl)-6-fluoro-5,8-dimethylquinazoline-2,4-dione.
What is the SMILES notation for 1-cyclopropyl-7-(4,5-dihydroxy-3,3a,4,5,6,8a-hexahydro-1H-cyclohepta[c]pyrrol-2-yl)-6-fluoro-5,8-dimethylquinazoline-2,4-dione?
The canonical SMILES for 1-cyclopropyl-7-(4,5-dihydroxy-3,3a,4,5,6,8a-hexahydro-1H-cyclohepta[c]pyrrol-2-yl)-6-fluoro-5,8-dimethylquinazoline-2,4-dione is Cc1c(F)c(N2CC3C=CCC(O)C(O)C3C2)c(C)c2c1c(=O)[nH]c(=O)n2C1CC1.
What is the InChIKey of 1-cyclopropyl-7-(4,5-dihydroxy-3,3a,4,5,6,8a-hexahydro-1H-cyclohepta[c]pyrrol-2-yl)-6-fluoro-5,8-dimethylquinazoline-2,4-dione?
The InChIKey is HBSHXLHNNBIKRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN3O4/c1-10-16-18(26(13-6-7-13)22(30)24-21(16)29)11(2)19(17(10)23)25-8-12-4-3-5-15(27)20(28)14(12)9-25/h3-4,12-15,20,27-28H,5-9H2,1-2H3,(H,24,29,30).
What are the key properties of 1-cyclopropyl-7-(4,5-dihydroxy-3,3a,4,5,6,8a-hexahydro-1H-cyclohepta[c]pyrrol-2-yl)-6-fluoro-5,8-dimethylquinazoline-2,4-dione?
1-cyclopropyl-7-(4,5-dihydroxy-3,3a,4,5,6,8a-hexahydro-1H-cyclohepta[c]pyrrol-2-yl)-6-fluoro-5,8-dimethylquinazoline-2,4-dione has a molecular weight of 415.47 g/mol, XLogP of 1.51, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-7-(4,5-dihydroxy-3,3a,4,5,6,8a-hexahydro-1H-cyclohepta[c]pyrrol-2-yl)-6-fluoro-5,8-dimethylquinazoline-2,4-dione is sourced from PubChem (CID 90882682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).