[3-(cyclopropylmethoxymethyl)-3-methyl-2,4-dihydro-1,4-benzoxazin-6-yl]-[3-(3-fluorophenyl)morpholin-4-yl]methanone

C25H29FN2O4 — CID 134807410

IUPAC[3-(cyclopropylmethoxymethyl)-3-methyl-2,4-dihydro-1,4-benzoxazin-6-yl]-[3-(3-fluorophenyl)morpholin-4-yl]methanone
SMILESCC1(COCC2CC2)COc2ccc(C(=O)N3CCOCC3c3cccc(F)c3)cc2N1
InChIInChI=1S/C25H29FN2O4/c1-25(15-31-13-17-5-6-17)16-32-23-8-7-19(12-21(23)27-25)24(29)28-9-10-30-14-22(28)18-3-2-4-20(26)11-18/h2-4,7-8,11-12,17,22,27H,5-6,9-10,13-16H2,1H3
InChIKeyOTLKDXYSQXWREE-UHFFFAOYSA-N
MW440.52 g/mol
LogP4.03
Rot. Bonds6

About [3-(cyclopropylmethoxymethyl)-3-methyl-2,4-dihydro-1,4-benzoxazin-6-yl]-[3-(3-fluorophenyl)morpholin-4-yl]methanone

[3-(cyclopropylmethoxymethyl)-3-methyl-2,4-dihydro-1,4-benzoxazin-6-yl]-[3-(3-fluorophenyl)morpholin-4-yl]methanone (PubChem CID 134807410) has the molecular formula C25H29FN2O4 and a molecular weight of 440.52 g/mol. Its IUPAC name is [3-(cyclopropylmethoxymethyl)-3-methyl-2,4-dihydro-1,4-benzoxazin-6-yl]-[3-(3-fluorophenyl)morpholin-4-yl]methanone.

Molecular Properties

Compound Name[3-(cyclopropylmethoxymethyl)-3-methyl-2,4-dihydro-1,4-benzoxazin-6-yl]-[3-(3-fluorophenyl)morpholin-4-yl]methanone
PubChem CID134807410
Molecular FormulaC25H29FN2O4
Molecular Weight440.52 g/mol
Exact Mass440.21
IUPAC Name[3-(cyclopropylmethoxymethyl)-3-methyl-2,4-dihydro-1,4-benzoxazin-6-yl]-[3-(3-fluorophenyl)morpholin-4-yl]methanone
SMILESCC1(COCC2CC2)COc2ccc(C(=O)N3CCOCC3c3cccc(F)c3)cc2N1
InChIInChI=1S/C25H29FN2O4/c1-25(15-31-13-17-5-6-17)16-32-23-8-7-19(12-21(23)27-25)24(29)28-9-10-30-14-22(28)18-3-2-4-20(26)11-18/h2-4,7-8,11-12,17,22,27H,5-6,9-10,13-16H2,1H3
InChIKeyOTLKDXYSQXWREE-UHFFFAOYSA-N
XLogP4.03
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.52
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-(cyclopropylmethoxymethyl)-3-methyl-2,4-dihydro-1,4-benzoxazin-6-yl]-[3-(3-fluorophenyl)morpholin-4-yl]methanone?
The IUPAC name of [3-(cyclopropylmethoxymethyl)-3-methyl-2,4-dihydro-1,4-benzoxazin-6-yl]-[3-(3-fluorophenyl)morpholin-4-yl]methanone (CID 134807410) is [3-(cyclopropylmethoxymethyl)-3-methyl-2,4-dihydro-1,4-benzoxazin-6-yl]-[3-(3-fluorophenyl)morpholin-4-yl]methanone.
What is the SMILES notation for [3-(cyclopropylmethoxymethyl)-3-methyl-2,4-dihydro-1,4-benzoxazin-6-yl]-[3-(3-fluorophenyl)morpholin-4-yl]methanone?
The canonical SMILES for [3-(cyclopropylmethoxymethyl)-3-methyl-2,4-dihydro-1,4-benzoxazin-6-yl]-[3-(3-fluorophenyl)morpholin-4-yl]methanone is CC1(COCC2CC2)COc2ccc(C(=O)N3CCOCC3c3cccc(F)c3)cc2N1.
What is the InChIKey of [3-(cyclopropylmethoxymethyl)-3-methyl-2,4-dihydro-1,4-benzoxazin-6-yl]-[3-(3-fluorophenyl)morpholin-4-yl]methanone?
The InChIKey is OTLKDXYSQXWREE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN2O4/c1-25(15-31-13-17-5-6-17)16-32-23-8-7-19(12-21(23)27-25)24(29)28-9-10-30-14-22(28)18-3-2-4-20(26)11-18/h2-4,7-8,11-12,17,22,27H,5-6,9-10,13-16H2,1H3.
What are the key properties of [3-(cyclopropylmethoxymethyl)-3-methyl-2,4-dihydro-1,4-benzoxazin-6-yl]-[3-(3-fluorophenyl)morpholin-4-yl]methanone?
[3-(cyclopropylmethoxymethyl)-3-methyl-2,4-dihydro-1,4-benzoxazin-6-yl]-[3-(3-fluorophenyl)morpholin-4-yl]methanone has a molecular weight of 440.52 g/mol, XLogP of 4.03, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(cyclopropylmethoxymethyl)-3-methyl-2,4-dihydro-1,4-benzoxazin-6-yl]-[3-(3-fluorophenyl)morpholin-4-yl]methanone is sourced from PubChem (CID 134807410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).