2-[4-(4-cyclopentyl-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]-1-(4-morpholin-4-ylphenyl)ethanone

C29H30F2N4O3 — CID 167532435

IUPAC2-[4-(4-cyclopentyl-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]-1-(4-morpholin-4-ylphenyl)ethanone
SMILESO=C(Cc1ncc(F)c(-c2cc(F)c3c(c2)N(C2CCCC2)CCO3)n1)c1ccc(N2CCOCC2)cc1
InChIInChI=1S/C29H30F2N4O3/c30-23-15-20(16-25-29(23)38-14-11-35(25)22-3-1-2-4-22)28-24(31)18-32-27(33-28)17-26(36)19-5-7-21(8-6-19)34-9-12-37-13-10-34/h5-8,15-16,18,22H,1-4,9-14,17H2
InChIKeyADQKKETULUHUSB-UHFFFAOYSA-N
MW520.58 g/mol
LogP4.83
Rot. Bonds6

About 2-[4-(4-cyclopentyl-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]-1-(4-morpholin-4-ylphenyl)ethanone

2-[4-(4-cyclopentyl-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]-1-(4-morpholin-4-ylphenyl)ethanone (PubChem CID 167532435) has the molecular formula C29H30F2N4O3 and a molecular weight of 520.58 g/mol. Its IUPAC name is 2-[4-(4-cyclopentyl-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]-1-(4-morpholin-4-ylphenyl)ethanone.

Molecular Properties

Compound Name2-[4-(4-cyclopentyl-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]-1-(4-morpholin-4-ylphenyl)ethanone
PubChem CID167532435
Molecular FormulaC29H30F2N4O3
Molecular Weight520.58 g/mol
Exact Mass520.23
IUPAC Name2-[4-(4-cyclopentyl-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]-1-(4-morpholin-4-ylphenyl)ethanone
SMILESO=C(Cc1ncc(F)c(-c2cc(F)c3c(c2)N(C2CCCC2)CCO3)n1)c1ccc(N2CCOCC2)cc1
InChIInChI=1S/C29H30F2N4O3/c30-23-15-20(16-25-29(23)38-14-11-35(25)22-3-1-2-4-22)28-24(31)18-32-27(33-28)17-26(36)19-5-7-21(8-6-19)34-9-12-37-13-10-34/h5-8,15-16,18,22H,1-4,9-14,17H2
InChIKeyADQKKETULUHUSB-UHFFFAOYSA-N
XLogP4.83
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.58
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[4-(4-cyclopentyl-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]-1-(4-morpholin-4-ylphenyl)ethanone with MolForge

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Related Compounds

1-[6-[[4-(4-cyclobutyl-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]methyl]-3-pyridinyl]piperidin-4-ol
CID 157187465
6-(2-chloro-5-fluoropyrimidin-4-yl)-4-cyclobutyl-8-fluoro-2,3-dihydro-1,4-benzoxazine
CID 139390078
8-fluoro-6-[5-fluoro-2-[(5-morpholin-4-yl-2-pyridinyl)methyl]pyrimidin-4-yl]-4-(2-methylpropyl)-2,3-dihydro-1,4-benzoxazine
CID 158116281
4-(4-cyclobutyl-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[4-[4-(dimethylamino)piperidin-1-yl]-3-fluorophenyl]-5-fluoropyrimidin-2-amine
CID 139410036
4-[4-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]methyl]pyrazol-1-yl]cyclohexan-1-ol
CID 157392195
8-fluoro-6-[5-fluoro-2-[(5-piperazin-1-yl-1,3-benzothiazol-2-yl)methyl]pyrimidin-4-yl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine
CID 167708021
8-fluoro-6-[5-fluoro-2-[[5-(4-methylpiperazin-1-yl)-1-benzofuran-2-yl]methyl]pyrimidin-4-yl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine
CID 167706227
8-fluoro-6-[5-fluoro-2-[[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]methyl]pyrimidin-4-yl]-4-(7-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl)-2,3-dihydro-1,4-benzoxazine
CID 159855151
8-fluoro-6-[5-fluoro-2-[[5-(4-methylpiperazin-1-yl)-1,3-benzoxazol-2-yl]methyl]pyrimidin-4-yl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine
CID 167550997
cyclohexyl-[6-[2-[4-[4-(dimethylamino)piperidin-1-yl]-3-fluoroanilino]-5-fluoropyrimidin-4-yl]-8-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl]methanone
CID 139409624
8-fluoro-6-[5-fluoro-2-[(5-piperidin-4-ylpyrimidin-2-yl)methyl]pyrimidin-4-yl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine
CID 159606833
1-[2-fluoro-4-[[5-fluoro-4-(8-fluoro-4-phenyl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]methyl]phenyl]-N,N-dimethylpiperidin-4-amine
CID 158481621

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-cyclopentyl-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]-1-(4-morpholin-4-ylphenyl)ethanone?
The IUPAC name of 2-[4-(4-cyclopentyl-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]-1-(4-morpholin-4-ylphenyl)ethanone (CID 167532435) is 2-[4-(4-cyclopentyl-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]-1-(4-morpholin-4-ylphenyl)ethanone.
What is the SMILES notation for 2-[4-(4-cyclopentyl-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]-1-(4-morpholin-4-ylphenyl)ethanone?
The canonical SMILES for 2-[4-(4-cyclopentyl-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]-1-(4-morpholin-4-ylphenyl)ethanone is O=C(Cc1ncc(F)c(-c2cc(F)c3c(c2)N(C2CCCC2)CCO3)n1)c1ccc(N2CCOCC2)cc1.
What is the InChIKey of 2-[4-(4-cyclopentyl-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]-1-(4-morpholin-4-ylphenyl)ethanone?
The InChIKey is ADQKKETULUHUSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F2N4O3/c30-23-15-20(16-25-29(23)38-14-11-35(25)22-3-1-2-4-22)28-24(31)18-32-27(33-28)17-26(36)19-5-7-21(8-6-19)34-9-12-37-13-10-34/h5-8,15-16,18,22H,1-4,9-14,17H2.
What are the key properties of 2-[4-(4-cyclopentyl-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]-1-(4-morpholin-4-ylphenyl)ethanone?
2-[4-(4-cyclopentyl-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]-1-(4-morpholin-4-ylphenyl)ethanone has a molecular weight of 520.58 g/mol, XLogP of 4.83, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-cyclopentyl-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]-1-(4-morpholin-4-ylphenyl)ethanone is sourced from PubChem (CID 167532435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).