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

C26H29FN4O — CID 146761817

IUPAC8-fluoro-6-[5-methyl-2-(1,2,3,4-tetrahydroisoquinolin-6-ylmethyl)pyrimidin-4-yl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine
SMILESCc1cnc(Cc2ccc3c(c2)CCNC3)nc1-c1cc(F)c2c(c1)N(C(C)C)CCO2
InChIInChI=1S/C26H29FN4O/c1-16(2)31-8-9-32-26-22(27)12-21(13-23(26)31)25-17(3)14-29-24(30-25)11-18-4-5-20-15-28-7-6-19(20)10-18/h4-5,10,12-14,16,28H,6-9,11,15H2,1-3H3
InChIKeyRPOSEDITRIVAOX-UHFFFAOYSA-N
MW432.54 g/mol
LogP4.43
Rot. Bonds4

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

8-fluoro-6-[5-methyl-2-(1,2,3,4-tetrahydroisoquinolin-6-ylmethyl)pyrimidin-4-yl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine (PubChem CID 146761817) has the molecular formula C26H29FN4O and a molecular weight of 432.54 g/mol. Its IUPAC name is 8-fluoro-6-[5-methyl-2-(1,2,3,4-tetrahydroisoquinolin-6-ylmethyl)pyrimidin-4-yl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine.

Molecular Properties

Compound Name8-fluoro-6-[5-methyl-2-(1,2,3,4-tetrahydroisoquinolin-6-ylmethyl)pyrimidin-4-yl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine
PubChem CID146761817
Molecular FormulaC26H29FN4O
Molecular Weight432.54 g/mol
Exact Mass432.23
IUPAC Name8-fluoro-6-[5-methyl-2-(1,2,3,4-tetrahydroisoquinolin-6-ylmethyl)pyrimidin-4-yl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine
SMILESCc1cnc(Cc2ccc3c(c2)CCNC3)nc1-c1cc(F)c2c(c1)N(C(C)C)CCO2
InChIInChI=1S/C26H29FN4O/c1-16(2)31-8-9-32-26-22(27)12-21(13-23(26)31)25-17(3)14-29-24(30-25)11-18-4-5-20-15-28-7-6-19(20)10-18/h4-5,10,12-14,16,28H,6-9,11,15H2,1-3H3
InChIKeyRPOSEDITRIVAOX-UHFFFAOYSA-N
XLogP4.43
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.54
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
2,2,8-trifluoro-6-[5-fluoro-2-(1,2,3,4-tetrahydroisoquinolin-6-ylmethyl)pyrimidin-4-yl]-4-propan-2-yl-3H-1,4-benzoxazine
CID 153174011
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
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
8-fluoro-6-[5-fluoro-2-[(2-piperidin-4-yl-1-benzothiophen-6-yl)methyl]pyrimidin-4-yl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine
CID 167654305
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
N-[5-cyclopropyl-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine
CID 139409751
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
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
N-[4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-5-(trifluoromethoxy)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine
CID 139409664
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
4-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]methyl]-N-piperidin-4-ylbenzenesulfonamide
CID 159817131

Frequently Asked Questions

What is the IUPAC name of 8-fluoro-6-[5-methyl-2-(1,2,3,4-tetrahydroisoquinolin-6-ylmethyl)pyrimidin-4-yl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine?
The IUPAC name of 8-fluoro-6-[5-methyl-2-(1,2,3,4-tetrahydroisoquinolin-6-ylmethyl)pyrimidin-4-yl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine (CID 146761817) is 8-fluoro-6-[5-methyl-2-(1,2,3,4-tetrahydroisoquinolin-6-ylmethyl)pyrimidin-4-yl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine.
What is the SMILES notation for 8-fluoro-6-[5-methyl-2-(1,2,3,4-tetrahydroisoquinolin-6-ylmethyl)pyrimidin-4-yl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine?
The canonical SMILES for 8-fluoro-6-[5-methyl-2-(1,2,3,4-tetrahydroisoquinolin-6-ylmethyl)pyrimidin-4-yl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine is Cc1cnc(Cc2ccc3c(c2)CCNC3)nc1-c1cc(F)c2c(c1)N(C(C)C)CCO2.
What is the InChIKey of 8-fluoro-6-[5-methyl-2-(1,2,3,4-tetrahydroisoquinolin-6-ylmethyl)pyrimidin-4-yl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine?
The InChIKey is RPOSEDITRIVAOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN4O/c1-16(2)31-8-9-32-26-22(27)12-21(13-23(26)31)25-17(3)14-29-24(30-25)11-18-4-5-20-15-28-7-6-19(20)10-18/h4-5,10,12-14,16,28H,6-9,11,15H2,1-3H3.
What are the key properties of 8-fluoro-6-[5-methyl-2-(1,2,3,4-tetrahydroisoquinolin-6-ylmethyl)pyrimidin-4-yl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine?
8-fluoro-6-[5-methyl-2-(1,2,3,4-tetrahydroisoquinolin-6-ylmethyl)pyrimidin-4-yl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine has a molecular weight of 432.54 g/mol, XLogP of 4.43, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-6-[5-methyl-2-(1,2,3,4-tetrahydroisoquinolin-6-ylmethyl)pyrimidin-4-yl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine is sourced from PubChem (CID 146761817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).