6-[5-chloro-2-[[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]methyl]pyrimidin-4-yl]-8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine

C28H31ClF2N4O — CID 157229006

IUPAC6-[5-chloro-2-[[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]methyl]pyrimidin-4-yl]-8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine
SMILESCC(C)N1CCOc2c(F)cc(-c3nc(Cc4ccc(C5CCN(C)CC5)c(F)c4)ncc3Cl)cc21
InChIInChI=1S/C28H31ClF2N4O/c1-17(2)35-10-11-36-28-24(31)14-20(15-25(28)35)27-22(29)16-32-26(33-27)13-18-4-5-21(23(30)12-18)19-6-8-34(3)9-7-19/h4-5,12,14-17,19H,6-11,13H2,1-3H3
InChIKeyATWRCLFEQBEEMT-UHFFFAOYSA-N
MW513.03 g/mol
LogP6.08
Rot. Bonds5

About 6-[5-chloro-2-[[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]methyl]pyrimidin-4-yl]-8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine

6-[5-chloro-2-[[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]methyl]pyrimidin-4-yl]-8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine (PubChem CID 157229006) has the molecular formula C28H31ClF2N4O and a molecular weight of 513.03 g/mol. Its IUPAC name is 6-[5-chloro-2-[[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]methyl]pyrimidin-4-yl]-8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine.

Molecular Properties

Compound Name6-[5-chloro-2-[[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]methyl]pyrimidin-4-yl]-8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine
PubChem CID157229006
Molecular FormulaC28H31ClF2N4O
Molecular Weight513.03 g/mol
Exact Mass512.22
IUPAC Name6-[5-chloro-2-[[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]methyl]pyrimidin-4-yl]-8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine
SMILESCC(C)N1CCOc2c(F)cc(-c3nc(Cc4ccc(C5CCN(C)CC5)c(F)c4)ncc3Cl)cc21
InChIInChI=1S/C28H31ClF2N4O/c1-17(2)35-10-11-36-28-24(31)14-20(15-25(28)35)27-22(29)16-32-26(33-27)13-18-4-5-21(23(30)12-18)19-6-8-34(3)9-7-19/h4-5,12,14-17,19H,6-11,13H2,1-3H3
InChIKeyATWRCLFEQBEEMT-UHFFFAOYSA-N
XLogP6.08
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.03
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 6-[5-chloro-2-[[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]methyl]pyrimidin-4-yl]-8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine with MolForge

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Related Compounds

8-chloro-6-[5-fluoro-2-[[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]methyl]pyrimidin-4-yl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine
CID 160877829
8-fluoro-6-[5-fluoro-2-[[3-(1-methylpiperidin-4-yl)-1-benzofuran-5-yl]methyl]pyrimidin-4-yl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine
CID 167613256
8-fluoro-6-[5-fluoro-2-[[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]methyl]pyrimidin-4-yl]-2,2-dimethyl-4-propan-2-yl-3H-1,4-benzoxazine
CID 162030427
8-fluoro-6-[5-fluoro-2-[[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]methyl]pyrimidin-4-yl]-N,N-dimethyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-2-amine
CID 157084678
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-[[4-(1-methylimidazol-4-yl)phenyl]methyl]pyrimidin-4-yl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine
CID 158067299
8-fluoro-6-[5-fluoro-2-[[3-fluoro-4-(4-propan-2-ylpiperazin-1-yl)phenyl]methyl]pyrimidin-4-yl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine
CID 157466618
6-(2,5-dichloropyrimidin-4-yl)-8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine
CID 139390208
8-fluoro-6-[5-fluoro-2-[(3-fluoro-4-piperidin-4-ylphenyl)methyl]pyrimidin-4-yl]-4-(2-methylpropyl)-2,3-dihydro-1,4-benzoxazine
CID 158793375
8-fluoro-6-[5-fluoro-2-[[2-(4-methylpiperazin-1-yl)-3H-benzimidazol-5-yl]methyl]pyrimidin-4-yl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine
CID 167560783
8-fluoro-6-[5-fluoro-2-(1,2,3,4-tetrahydroisoquinolin-7-ylmethyl)pyrimidin-4-yl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine
CID 148512144
8-fluoro-6-[5-fluoro-2-[(2-piperidin-4-yl-1-benzofuran-6-yl)methyl]pyrimidin-4-yl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine
CID 167542256

Frequently Asked Questions

What is the IUPAC name of 6-[5-chloro-2-[[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]methyl]pyrimidin-4-yl]-8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine?
The IUPAC name of 6-[5-chloro-2-[[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]methyl]pyrimidin-4-yl]-8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine (CID 157229006) is 6-[5-chloro-2-[[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]methyl]pyrimidin-4-yl]-8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine.
What is the SMILES notation for 6-[5-chloro-2-[[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]methyl]pyrimidin-4-yl]-8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine?
The canonical SMILES for 6-[5-chloro-2-[[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]methyl]pyrimidin-4-yl]-8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine is CC(C)N1CCOc2c(F)cc(-c3nc(Cc4ccc(C5CCN(C)CC5)c(F)c4)ncc3Cl)cc21.
What is the InChIKey of 6-[5-chloro-2-[[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]methyl]pyrimidin-4-yl]-8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine?
The InChIKey is ATWRCLFEQBEEMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClF2N4O/c1-17(2)35-10-11-36-28-24(31)14-20(15-25(28)35)27-22(29)16-32-26(33-27)13-18-4-5-21(23(30)12-18)19-6-8-34(3)9-7-19/h4-5,12,14-17,19H,6-11,13H2,1-3H3.
What are the key properties of 6-[5-chloro-2-[[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]methyl]pyrimidin-4-yl]-8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine?
6-[5-chloro-2-[[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]methyl]pyrimidin-4-yl]-8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine has a molecular weight of 513.03 g/mol, XLogP of 6.08, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-chloro-2-[[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]methyl]pyrimidin-4-yl]-8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine is sourced from PubChem (CID 157229006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).