(2S,3R)-3-cyclopropyl-3-[3-[4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazin-6-yl]-2-methylpropanoate

C28H27FNO4- — CID 155818458

IUPAC(2S,3R)-3-cyclopropyl-3-[3-[4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazin-6-yl]-2-methylpropanoate
SMILESCOc1ccc(F)c(-c2ccc(C3COc4ccc([C@H](C5CC5)[C@H](C)C(=O)[O-])cc4N3)cc2)c1
InChIInChI=1S/C28H28FNO4/c1-16(28(31)32)27(19-7-8-19)20-9-12-26-24(13-20)30-25(15-34-26)18-5-3-17(4-6-18)22-14-21(33-2)10-11-23(22)29/h3-6,9-14,16,19,25,27,30H,7-8,15H2,1-2H3,(H,31,32)/p-1/t16-,25?,27-/m0/s1
InChIKeyABTZLIMZVQZMDS-WBNPGJJWSA-M
MW460.53 g/mol
LogP4.93
Rot. Bonds7

About (2S,3R)-3-cyclopropyl-3-[3-[4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazin-6-yl]-2-methylpropanoate

(2S,3R)-3-cyclopropyl-3-[3-[4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazin-6-yl]-2-methylpropanoate (PubChem CID 155818458) has the molecular formula C28H27FNO4- and a molecular weight of 460.53 g/mol. Its IUPAC name is (2S,3R)-3-cyclopropyl-3-[3-[4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazin-6-yl]-2-methylpropanoate.

Molecular Properties

Compound Name(2S,3R)-3-cyclopropyl-3-[3-[4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazin-6-yl]-2-methylpropanoate
PubChem CID155818458
Molecular FormulaC28H27FNO4-
Molecular Weight460.53 g/mol
Exact Mass460.19
IUPAC Name(2S,3R)-3-cyclopropyl-3-[3-[4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazin-6-yl]-2-methylpropanoate
SMILESCOc1ccc(F)c(-c2ccc(C3COc4ccc([C@H](C5CC5)[C@H](C)C(=O)[O-])cc4N3)cc2)c1
InChIInChI=1S/C28H28FNO4/c1-16(28(31)32)27(19-7-8-19)20-9-12-26-24(13-20)30-25(15-34-26)18-5-3-17(4-6-18)22-14-21(33-2)10-11-23(22)29/h3-6,9-14,16,19,25,27,30H,7-8,15H2,1-2H3,(H,31,32)/p-1/t16-,25?,27-/m0/s1
InChIKeyABTZLIMZVQZMDS-WBNPGJJWSA-M
XLogP4.93
TPSA70.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.53
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S,3R)-3-cyclopropyl-3-[3-[4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazin-6-yl]-2-methylpropanoate with MolForge

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Related Compounds

2-[4-[4-[3-Methyl-4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid
CID 58064386
US10676458, Example 14
CID 141642083
US10676458, Example 20
CID 141642091
US10676458, Example 11
CID 155818457
2-[4-[4-[4-(Heptylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid
CID 90644593
2-[4-[4-[4-[[2-Fluoro-5-(trifluoromethyl)phenyl]carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid
CID 66677706
US10676458, Example 2
CID 155818453
US10676458, Example 3
CID 155818455
methyl 4-[(3aS,4R,9bR)-6-methoxy-9-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate
CID 15991256
2-[4-[4-[4-(Phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]phenyl]cyclohexyl]acetic acid
CID 58064443
US10676458, Example 4
CID 141642084
(1R,2R,3R)-N-hydroxy-2-[4-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)phenyl]-3-phenylcyclopropane-1-carboxamide
CID 60148762

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-cyclopropyl-3-[3-[4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazin-6-yl]-2-methylpropanoate?
The IUPAC name of (2S,3R)-3-cyclopropyl-3-[3-[4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazin-6-yl]-2-methylpropanoate (CID 155818458) is (2S,3R)-3-cyclopropyl-3-[3-[4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazin-6-yl]-2-methylpropanoate.
What is the SMILES notation for (2S,3R)-3-cyclopropyl-3-[3-[4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazin-6-yl]-2-methylpropanoate?
The canonical SMILES for (2S,3R)-3-cyclopropyl-3-[3-[4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazin-6-yl]-2-methylpropanoate is COc1ccc(F)c(-c2ccc(C3COc4ccc([C@H](C5CC5)[C@H](C)C(=O)[O-])cc4N3)cc2)c1.
What is the InChIKey of (2S,3R)-3-cyclopropyl-3-[3-[4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazin-6-yl]-2-methylpropanoate?
The InChIKey is ABTZLIMZVQZMDS-WBNPGJJWSA-M. The full InChI is InChI=1S/C28H28FNO4/c1-16(28(31)32)27(19-7-8-19)20-9-12-26-24(13-20)30-25(15-34-26)18-5-3-17(4-6-18)22-14-21(33-2)10-11-23(22)29/h3-6,9-14,16,19,25,27,30H,7-8,15H2,1-2H3,(H,31,32)/p-1/t16-,25?,27-/m0/s1.
What are the key properties of (2S,3R)-3-cyclopropyl-3-[3-[4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazin-6-yl]-2-methylpropanoate?
(2S,3R)-3-cyclopropyl-3-[3-[4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazin-6-yl]-2-methylpropanoate has a molecular weight of 460.53 g/mol, XLogP of 4.93, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-cyclopropyl-3-[3-[4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazin-6-yl]-2-methylpropanoate is sourced from PubChem (CID 155818458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).