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

C20H19F2N3O — CID 98058554

IUPAC(1'S,2R,4'S)-7'-[(3,4-difluorophenyl)methyl]spiro[1,3-dihydroquinazoline-2,2'-7-azabicyclo[2.2.1]heptane]-4-one
SMILESO=C1N[C@@]2(C[C@@H]3CC[C@@H]2N3Cc2ccc(F)c(F)c2)Nc2ccccc21
InChIInChI=1S/C20H19F2N3O/c21-15-7-5-12(9-16(15)22)11-25-13-6-8-18(25)20(10-13)23-17-4-2-1-3-14(17)19(26)24-20/h1-5,7,9,13,18,23H,6,8,10-11H2,(H,24,26)/t13-,18-,20+/m0/s1
InChIKeyFWIHCLCSJOVVKI-YHJVDBJQSA-N
MW355.39 g/mol
LogP3.25
Rot. Bonds2

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

(1'S,2R,4'S)-7'-[(3,4-difluorophenyl)methyl]spiro[1,3-dihydroquinazoline-2,2'-7-azabicyclo[2.2.1]heptane]-4-one (PubChem CID 98058554) has the molecular formula C20H19F2N3O and a molecular weight of 355.39 g/mol. Its IUPAC name is (1'S,2R,4'S)-7'-[(3,4-difluorophenyl)methyl]spiro[1,3-dihydroquinazoline-2,2'-7-azabicyclo[2.2.1]heptane]-4-one.

Molecular Properties

Compound Name(1'S,2R,4'S)-7'-[(3,4-difluorophenyl)methyl]spiro[1,3-dihydroquinazoline-2,2'-7-azabicyclo[2.2.1]heptane]-4-one
PubChem CID98058554
Molecular FormulaC20H19F2N3O
Molecular Weight355.39 g/mol
Exact Mass355.15
IUPAC Name(1'S,2R,4'S)-7'-[(3,4-difluorophenyl)methyl]spiro[1,3-dihydroquinazoline-2,2'-7-azabicyclo[2.2.1]heptane]-4-one
SMILESO=C1N[C@@]2(C[C@@H]3CC[C@@H]2N3Cc2ccc(F)c(F)c2)Nc2ccccc21
InChIInChI=1S/C20H19F2N3O/c21-15-7-5-12(9-16(15)22)11-25-13-6-8-18(25)20(10-13)23-17-4-2-1-3-14(17)19(26)24-20/h1-5,7,9,13,18,23H,6,8,10-11H2,(H,24,26)/t13-,18-,20+/m0/s1
InChIKeyFWIHCLCSJOVVKI-YHJVDBJQSA-N
XLogP3.25
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (1'S,2R,4'S)-7'-[(3,4-difluorophenyl)methyl]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'S,2R,4'S)-7'-[(3,4-difluorophenyl)methyl]spiro[1,3-dihydroquinazoline-2,2'-7-azabicyclo[2.2.1]heptane]-4-one?
The IUPAC name of (1'S,2R,4'S)-7'-[(3,4-difluorophenyl)methyl]spiro[1,3-dihydroquinazoline-2,2'-7-azabicyclo[2.2.1]heptane]-4-one (CID 98058554) is (1'S,2R,4'S)-7'-[(3,4-difluorophenyl)methyl]spiro[1,3-dihydroquinazoline-2,2'-7-azabicyclo[2.2.1]heptane]-4-one.
What is the SMILES notation for (1'S,2R,4'S)-7'-[(3,4-difluorophenyl)methyl]spiro[1,3-dihydroquinazoline-2,2'-7-azabicyclo[2.2.1]heptane]-4-one?
The canonical SMILES for (1'S,2R,4'S)-7'-[(3,4-difluorophenyl)methyl]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]2N3Cc2ccc(F)c(F)c2)Nc2ccccc21.
What is the InChIKey of (1'S,2R,4'S)-7'-[(3,4-difluorophenyl)methyl]spiro[1,3-dihydroquinazoline-2,2'-7-azabicyclo[2.2.1]heptane]-4-one?
The InChIKey is FWIHCLCSJOVVKI-YHJVDBJQSA-N. The full InChI is InChI=1S/C20H19F2N3O/c21-15-7-5-12(9-16(15)22)11-25-13-6-8-18(25)20(10-13)23-17-4-2-1-3-14(17)19(26)24-20/h1-5,7,9,13,18,23H,6,8,10-11H2,(H,24,26)/t13-,18-,20+/m0/s1.
What are the key properties of (1'S,2R,4'S)-7'-[(3,4-difluorophenyl)methyl]spiro[1,3-dihydroquinazoline-2,2'-7-azabicyclo[2.2.1]heptane]-4-one?
(1'S,2R,4'S)-7'-[(3,4-difluorophenyl)methyl]spiro[1,3-dihydroquinazoline-2,2'-7-azabicyclo[2.2.1]heptane]-4-one has a molecular weight of 355.39 g/mol, XLogP of 3.25, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1'S,2R,4'S)-7'-[(3,4-difluorophenyl)methyl]spiro[1,3-dihydroquinazoline-2,2'-7-azabicyclo[2.2.1]heptane]-4-one is sourced from PubChem (CID 98058554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).