(1'R,2S,4'R)-7'-[(2S)-oxolane-2-carbonyl]spiro[1,3-dihydroquinazoline-2,2'-7-azabicyclo[2.2.1]heptane]-4-one

C18H21N3O3 — CID 124792735

IUPAC(1'R,2S,4'R)-7'-[(2S)-oxolane-2-carbonyl]spiro[1,3-dihydroquinazoline-2,2'-7-azabicyclo[2.2.1]heptane]-4-one
SMILESO=C1N[C@]2(C[C@H]3CC[C@H]2N3C(=O)[C@@H]2CCCO2)Nc2ccccc21
InChIInChI=1S/C18H21N3O3/c22-16-12-4-1-2-5-13(12)19-18(20-16)10-11-7-8-15(18)21(11)17(23)14-6-3-9-24-14/h1-2,4-5,11,14-15,19H,3,6-10H2,(H,20,22)/t11-,14+,15-,18+/m1/s1
InChIKeyJWZZKZSJYROUJW-OPNLHGRLSA-N
MW327.38 g/mol
LogP1.48
Rot. Bonds1

About (1'R,2S,4'R)-7'-[(2S)-oxolane-2-carbonyl]spiro[1,3-dihydroquinazoline-2,2'-7-azabicyclo[2.2.1]heptane]-4-one

(1'R,2S,4'R)-7'-[(2S)-oxolane-2-carbonyl]spiro[1,3-dihydroquinazoline-2,2'-7-azabicyclo[2.2.1]heptane]-4-one (PubChem CID 124792735) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is (1'R,2S,4'R)-7'-[(2S)-oxolane-2-carbonyl]spiro[1,3-dihydroquinazoline-2,2'-7-azabicyclo[2.2.1]heptane]-4-one.

Molecular Properties

Compound Name(1'R,2S,4'R)-7'-[(2S)-oxolane-2-carbonyl]spiro[1,3-dihydroquinazoline-2,2'-7-azabicyclo[2.2.1]heptane]-4-one
PubChem CID124792735
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC Name(1'R,2S,4'R)-7'-[(2S)-oxolane-2-carbonyl]spiro[1,3-dihydroquinazoline-2,2'-7-azabicyclo[2.2.1]heptane]-4-one
SMILESO=C1N[C@]2(C[C@H]3CC[C@H]2N3C(=O)[C@@H]2CCCO2)Nc2ccccc21
InChIInChI=1S/C18H21N3O3/c22-16-12-4-1-2-5-13(12)19-18(20-16)10-11-7-8-15(18)21(11)17(23)14-6-3-9-24-14/h1-2,4-5,11,14-15,19H,3,6-10H2,(H,20,22)/t11-,14+,15-,18+/m1/s1
InChIKeyJWZZKZSJYROUJW-OPNLHGRLSA-N
XLogP1.48
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1'R,2S,4'R)-7'-[(2S)-oxolane-2-carbonyl]spiro[1,3-dihydroquinazoline-2,2'-7-azabicyclo[2.2.1]heptane]-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1'R,2S,4'R)-7'-[(2S)-oxolane-2-carbonyl]spiro[1,3-dihydroquinazoline-2,2'-7-azabicyclo[2.2.1]heptane]-4-one?
The IUPAC name of (1'R,2S,4'R)-7'-[(2S)-oxolane-2-carbonyl]spiro[1,3-dihydroquinazoline-2,2'-7-azabicyclo[2.2.1]heptane]-4-one (CID 124792735) is (1'R,2S,4'R)-7'-[(2S)-oxolane-2-carbonyl]spiro[1,3-dihydroquinazoline-2,2'-7-azabicyclo[2.2.1]heptane]-4-one.
What is the SMILES notation for (1'R,2S,4'R)-7'-[(2S)-oxolane-2-carbonyl]spiro[1,3-dihydroquinazoline-2,2'-7-azabicyclo[2.2.1]heptane]-4-one?
The canonical SMILES for (1'R,2S,4'R)-7'-[(2S)-oxolane-2-carbonyl]spiro[1,3-dihydroquinazoline-2,2'-7-azabicyclo[2.2.1]heptane]-4-one is O=C1N[C@]2(C[C@H]3CC[C@H]2N3C(=O)[C@@H]2CCCO2)Nc2ccccc21.
What is the InChIKey of (1'R,2S,4'R)-7'-[(2S)-oxolane-2-carbonyl]spiro[1,3-dihydroquinazoline-2,2'-7-azabicyclo[2.2.1]heptane]-4-one?
The InChIKey is JWZZKZSJYROUJW-OPNLHGRLSA-N. The full InChI is InChI=1S/C18H21N3O3/c22-16-12-4-1-2-5-13(12)19-18(20-16)10-11-7-8-15(18)21(11)17(23)14-6-3-9-24-14/h1-2,4-5,11,14-15,19H,3,6-10H2,(H,20,22)/t11-,14+,15-,18+/m1/s1.
What are the key properties of (1'R,2S,4'R)-7'-[(2S)-oxolane-2-carbonyl]spiro[1,3-dihydroquinazoline-2,2'-7-azabicyclo[2.2.1]heptane]-4-one?
(1'R,2S,4'R)-7'-[(2S)-oxolane-2-carbonyl]spiro[1,3-dihydroquinazoline-2,2'-7-azabicyclo[2.2.1]heptane]-4-one has a molecular weight of 327.38 g/mol, XLogP of 1.48, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1'R,2S,4'R)-7'-[(2S)-oxolane-2-carbonyl]spiro[1,3-dihydroquinazoline-2,2'-7-azabicyclo[2.2.1]heptane]-4-one is sourced from PubChem (CID 124792735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).