6-(cyclopropylmethyl)-2-(2-fluoro-6-methoxyphenyl)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one

C18H18FN3O3 — CID 134810690

IUPAC6-(cyclopropylmethyl)-2-(2-fluoro-6-methoxyphenyl)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
SMILESCOc1cccc(F)c1-c1ncc2c(n1)OCCN(CC1CC1)C2=O
InChIInChI=1S/C18H18FN3O3/c1-24-14-4-2-3-13(19)15(14)16-20-9-12-17(21-16)25-8-7-22(18(12)23)10-11-5-6-11/h2-4,9,11H,5-8,10H2,1H3
InChIKeyIBEMCYUJTADWED-UHFFFAOYSA-N
MW343.36 g/mol
LogP2.54
Rot. Bonds4

About 6-(cyclopropylmethyl)-2-(2-fluoro-6-methoxyphenyl)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one

6-(cyclopropylmethyl)-2-(2-fluoro-6-methoxyphenyl)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one (PubChem CID 134810690) has the molecular formula C18H18FN3O3 and a molecular weight of 343.36 g/mol. Its IUPAC name is 6-(cyclopropylmethyl)-2-(2-fluoro-6-methoxyphenyl)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one.

Molecular Properties

Compound Name6-(cyclopropylmethyl)-2-(2-fluoro-6-methoxyphenyl)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
PubChem CID134810690
Molecular FormulaC18H18FN3O3
Molecular Weight343.36 g/mol
Exact Mass343.13
IUPAC Name6-(cyclopropylmethyl)-2-(2-fluoro-6-methoxyphenyl)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
SMILESCOc1cccc(F)c1-c1ncc2c(n1)OCCN(CC1CC1)C2=O
InChIInChI=1S/C18H18FN3O3/c1-24-14-4-2-3-13(19)15(14)16-20-9-12-17(21-16)25-8-7-22(18(12)23)10-11-5-6-11/h2-4,9,11H,5-8,10H2,1H3
InChIKeyIBEMCYUJTADWED-UHFFFAOYSA-N
XLogP2.54
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.36
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(cyclopropylmethyl)-2-(2-fluoro-6-methoxyphenyl)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one?
The IUPAC name of 6-(cyclopropylmethyl)-2-(2-fluoro-6-methoxyphenyl)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one (CID 134810690) is 6-(cyclopropylmethyl)-2-(2-fluoro-6-methoxyphenyl)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one.
What is the SMILES notation for 6-(cyclopropylmethyl)-2-(2-fluoro-6-methoxyphenyl)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one?
The canonical SMILES for 6-(cyclopropylmethyl)-2-(2-fluoro-6-methoxyphenyl)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one is COc1cccc(F)c1-c1ncc2c(n1)OCCN(CC1CC1)C2=O.
What is the InChIKey of 6-(cyclopropylmethyl)-2-(2-fluoro-6-methoxyphenyl)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one?
The InChIKey is IBEMCYUJTADWED-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN3O3/c1-24-14-4-2-3-13(19)15(14)16-20-9-12-17(21-16)25-8-7-22(18(12)23)10-11-5-6-11/h2-4,9,11H,5-8,10H2,1H3.
What are the key properties of 6-(cyclopropylmethyl)-2-(2-fluoro-6-methoxyphenyl)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one?
6-(cyclopropylmethyl)-2-(2-fluoro-6-methoxyphenyl)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one has a molecular weight of 343.36 g/mol, XLogP of 2.54, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(cyclopropylmethyl)-2-(2-fluoro-6-methoxyphenyl)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one is sourced from PubChem (CID 134810690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).