(4S,4aS,7R)-4-(furan-2-yl)-7-phenyl-1,3,4,4a,6,7-hexahydroquinazoline-2,5-dione

C18H16N2O3 — CID 2036190

IUPAC(4S,4aS,7R)-4-(furan-2-yl)-7-phenyl-1,3,4,4a,6,7-hexahydroquinazoline-2,5-dione
SMILESO=C1NC2=C[C@H](c3ccccc3)CC(=O)[C@H]2[C@@H](c2ccco2)N1
InChIInChI=1S/C18H16N2O3/c21-14-10-12(11-5-2-1-3-6-11)9-13-16(14)17(20-18(22)19-13)15-7-4-8-23-15/h1-9,12,16-17H,10H2,(H2,19,20,22)/t12-,16-,17+/m0/s1
InChIKeyXGFAZNJZSDWADB-AFAVFJNCSA-N
MW308.34 g/mol
LogP2.89
Rot. Bonds2

About (4S,4aS,7R)-4-(furan-2-yl)-7-phenyl-1,3,4,4a,6,7-hexahydroquinazoline-2,5-dione

(4S,4aS,7R)-4-(furan-2-yl)-7-phenyl-1,3,4,4a,6,7-hexahydroquinazoline-2,5-dione (PubChem CID 2036190) has the molecular formula C18H16N2O3 and a molecular weight of 308.34 g/mol. Its IUPAC name is (4S,4aS,7R)-4-(furan-2-yl)-7-phenyl-1,3,4,4a,6,7-hexahydroquinazoline-2,5-dione.

Molecular Properties

Compound Name(4S,4aS,7R)-4-(furan-2-yl)-7-phenyl-1,3,4,4a,6,7-hexahydroquinazoline-2,5-dione
PubChem CID2036190
Molecular FormulaC18H16N2O3
Molecular Weight308.34 g/mol
Exact Mass308.12
IUPAC Name(4S,4aS,7R)-4-(furan-2-yl)-7-phenyl-1,3,4,4a,6,7-hexahydroquinazoline-2,5-dione
SMILESO=C1NC2=C[C@H](c3ccccc3)CC(=O)[C@H]2[C@@H](c2ccco2)N1
InChIInChI=1S/C18H16N2O3/c21-14-10-12(11-5-2-1-3-6-11)9-13-16(14)17(20-18(22)19-13)15-7-4-8-23-15/h1-9,12,16-17H,10H2,(H2,19,20,22)/t12-,16-,17+/m0/s1
InChIKeyXGFAZNJZSDWADB-AFAVFJNCSA-N
XLogP2.89
TPSA71.34 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4S,4aS,7R)-4-(furan-2-yl)-7-phenyl-1,3,4,4a,6,7-hexahydroquinazoline-2,5-dione?
The IUPAC name of (4S,4aS,7R)-4-(furan-2-yl)-7-phenyl-1,3,4,4a,6,7-hexahydroquinazoline-2,5-dione (CID 2036190) is (4S,4aS,7R)-4-(furan-2-yl)-7-phenyl-1,3,4,4a,6,7-hexahydroquinazoline-2,5-dione.
What is the SMILES notation for (4S,4aS,7R)-4-(furan-2-yl)-7-phenyl-1,3,4,4a,6,7-hexahydroquinazoline-2,5-dione?
The canonical SMILES for (4S,4aS,7R)-4-(furan-2-yl)-7-phenyl-1,3,4,4a,6,7-hexahydroquinazoline-2,5-dione is O=C1NC2=C[C@H](c3ccccc3)CC(=O)[C@H]2[C@@H](c2ccco2)N1.
What is the InChIKey of (4S,4aS,7R)-4-(furan-2-yl)-7-phenyl-1,3,4,4a,6,7-hexahydroquinazoline-2,5-dione?
The InChIKey is XGFAZNJZSDWADB-AFAVFJNCSA-N. The full InChI is InChI=1S/C18H16N2O3/c21-14-10-12(11-5-2-1-3-6-11)9-13-16(14)17(20-18(22)19-13)15-7-4-8-23-15/h1-9,12,16-17H,10H2,(H2,19,20,22)/t12-,16-,17+/m0/s1.
What are the key properties of (4S,4aS,7R)-4-(furan-2-yl)-7-phenyl-1,3,4,4a,6,7-hexahydroquinazoline-2,5-dione?
(4S,4aS,7R)-4-(furan-2-yl)-7-phenyl-1,3,4,4a,6,7-hexahydroquinazoline-2,5-dione has a molecular weight of 308.34 g/mol, XLogP of 2.89, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,7R)-4-(furan-2-yl)-7-phenyl-1,3,4,4a,6,7-hexahydroquinazoline-2,5-dione is sourced from PubChem (CID 2036190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).