4-chloro-6-[5-(2,2,2-trifluoroethoxyimino)-7,8-dihydro-6H-naphthalen-2-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one

C19H16ClF3N4O3 — CID 123542420

IUPAC4-chloro-6-[5-(2,2,2-trifluoroethoxyimino)-7,8-dihydro-6H-naphthalen-2-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
SMILESO=C1c2c(Cl)ncnc2OCCN1c1ccc2c(c1)CCCC2=NOCC(F)(F)F
InChIInChI=1S/C19H16ClF3N4O3/c20-16-15-17(25-10-24-16)29-7-6-27(18(15)28)12-4-5-13-11(8-12)2-1-3-14(13)26-30-9-19(21,22)23/h4-5,8,10H,1-3,6-7,9H2
InChIKeyOUDIEZPLCYMAGU-UHFFFAOYSA-N
MW440.81 g/mol
LogP3.79
Rot. Bonds3

About 4-chloro-6-[5-(2,2,2-trifluoroethoxyimino)-7,8-dihydro-6H-naphthalen-2-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one

4-chloro-6-[5-(2,2,2-trifluoroethoxyimino)-7,8-dihydro-6H-naphthalen-2-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one (PubChem CID 123542420) has the molecular formula C19H16ClF3N4O3 and a molecular weight of 440.81 g/mol. Its IUPAC name is 4-chloro-6-[5-(2,2,2-trifluoroethoxyimino)-7,8-dihydro-6H-naphthalen-2-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one.

Molecular Properties

Compound Name4-chloro-6-[5-(2,2,2-trifluoroethoxyimino)-7,8-dihydro-6H-naphthalen-2-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
PubChem CID123542420
Molecular FormulaC19H16ClF3N4O3
Molecular Weight440.81 g/mol
Exact Mass440.09
IUPAC Name4-chloro-6-[5-(2,2,2-trifluoroethoxyimino)-7,8-dihydro-6H-naphthalen-2-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
SMILESO=C1c2c(Cl)ncnc2OCCN1c1ccc2c(c1)CCCC2=NOCC(F)(F)F
InChIInChI=1S/C19H16ClF3N4O3/c20-16-15-17(25-10-24-16)29-7-6-27(18(15)28)12-4-5-13-11(8-12)2-1-3-14(13)26-30-9-19(21,22)23/h4-5,8,10H,1-3,6-7,9H2
InChIKeyOUDIEZPLCYMAGU-UHFFFAOYSA-N
XLogP3.79
TPSA76.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.81
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-[5-(2,2,2-trifluoroethoxyimino)-7,8-dihydro-6H-naphthalen-2-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one?
The IUPAC name of 4-chloro-6-[5-(2,2,2-trifluoroethoxyimino)-7,8-dihydro-6H-naphthalen-2-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one (CID 123542420) is 4-chloro-6-[5-(2,2,2-trifluoroethoxyimino)-7,8-dihydro-6H-naphthalen-2-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one.
What is the SMILES notation for 4-chloro-6-[5-(2,2,2-trifluoroethoxyimino)-7,8-dihydro-6H-naphthalen-2-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one?
The canonical SMILES for 4-chloro-6-[5-(2,2,2-trifluoroethoxyimino)-7,8-dihydro-6H-naphthalen-2-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one is O=C1c2c(Cl)ncnc2OCCN1c1ccc2c(c1)CCCC2=NOCC(F)(F)F.
What is the InChIKey of 4-chloro-6-[5-(2,2,2-trifluoroethoxyimino)-7,8-dihydro-6H-naphthalen-2-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one?
The InChIKey is OUDIEZPLCYMAGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClF3N4O3/c20-16-15-17(25-10-24-16)29-7-6-27(18(15)28)12-4-5-13-11(8-12)2-1-3-14(13)26-30-9-19(21,22)23/h4-5,8,10H,1-3,6-7,9H2.
What are the key properties of 4-chloro-6-[5-(2,2,2-trifluoroethoxyimino)-7,8-dihydro-6H-naphthalen-2-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one?
4-chloro-6-[5-(2,2,2-trifluoroethoxyimino)-7,8-dihydro-6H-naphthalen-2-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one has a molecular weight of 440.81 g/mol, XLogP of 3.79, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-[5-(2,2,2-trifluoroethoxyimino)-7,8-dihydro-6H-naphthalen-2-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one is sourced from PubChem (CID 123542420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).