[3-(4-chlorophenyl)-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-8-yl]-phenylmethanone

C19H18ClN3O2 — CID 91888985

IUPAC[3-(4-chlorophenyl)-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-8-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1CCC2(CC1)N=C(c1ccc(Cl)cc1)NO2
InChIInChI=1S/C19H18ClN3O2/c20-16-8-6-14(7-9-16)17-21-19(25-22-17)10-12-23(13-11-19)18(24)15-4-2-1-3-5-15/h1-9H,10-13H2,(H,21,22)
InChIKeyGKLVVPZLAUCIFG-UHFFFAOYSA-N
MW355.82 g/mol
LogP3.25
Rot. Bonds2

About [3-(4-chlorophenyl)-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-8-yl]-phenylmethanone

[3-(4-chlorophenyl)-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-8-yl]-phenylmethanone (PubChem CID 91888985) has the molecular formula C19H18ClN3O2 and a molecular weight of 355.82 g/mol. Its IUPAC name is [3-(4-chlorophenyl)-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-8-yl]-phenylmethanone.

Molecular Properties

Compound Name[3-(4-chlorophenyl)-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-8-yl]-phenylmethanone
PubChem CID91888985
Molecular FormulaC19H18ClN3O2
Molecular Weight355.82 g/mol
Exact Mass355.11
IUPAC Name[3-(4-chlorophenyl)-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-8-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1CCC2(CC1)N=C(c1ccc(Cl)cc1)NO2
InChIInChI=1S/C19H18ClN3O2/c20-16-8-6-14(7-9-16)17-21-19(25-22-17)10-12-23(13-11-19)18(24)15-4-2-1-3-5-15/h1-9H,10-13H2,(H,21,22)
InChIKeyGKLVVPZLAUCIFG-UHFFFAOYSA-N
XLogP3.25
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.82
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-(4-chlorophenyl)-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-8-yl]-phenylmethanone?
The IUPAC name of [3-(4-chlorophenyl)-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-8-yl]-phenylmethanone (CID 91888985) is [3-(4-chlorophenyl)-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-8-yl]-phenylmethanone.
What is the SMILES notation for [3-(4-chlorophenyl)-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-8-yl]-phenylmethanone?
The canonical SMILES for [3-(4-chlorophenyl)-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-8-yl]-phenylmethanone is O=C(c1ccccc1)N1CCC2(CC1)N=C(c1ccc(Cl)cc1)NO2.
What is the InChIKey of [3-(4-chlorophenyl)-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-8-yl]-phenylmethanone?
The InChIKey is GKLVVPZLAUCIFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3O2/c20-16-8-6-14(7-9-16)17-21-19(25-22-17)10-12-23(13-11-19)18(24)15-4-2-1-3-5-15/h1-9H,10-13H2,(H,21,22).
What are the key properties of [3-(4-chlorophenyl)-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-8-yl]-phenylmethanone?
[3-(4-chlorophenyl)-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-8-yl]-phenylmethanone has a molecular weight of 355.82 g/mol, XLogP of 3.25, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-chlorophenyl)-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-8-yl]-phenylmethanone is sourced from PubChem (CID 91888985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).