1-[3-[2-[[(R)-(2-fluorophenyl)-[(2R)-8-methyl-3,4-dihydro-2H-1,4-benzoxazin-2-yl]methyl]amino]ethyl]phenyl]cyclopropane-1-carboxylic acid

C28H29FN2O3 — CID 177174893

IUPAC1-[3-[2-[[(R)-(2-fluorophenyl)-[(2R)-8-methyl-3,4-dihydro-2H-1,4-benzoxazin-2-yl]methyl]amino]ethyl]phenyl]cyclopropane-1-carboxylic acid
SMILESCc1cccc2c1O[C@@H]([C@H](NCCc1cccc(C3(C(=O)O)CC3)c1)c1ccccc1F)CN2
InChIInChI=1S/C28H29FN2O3/c1-18-6-4-11-23-26(18)34-24(17-31-23)25(21-9-2-3-10-22(21)29)30-15-12-19-7-5-8-20(16-19)28(13-14-28)27(32)33/h2-11,16,24-25,30-31H,12-15,17H2,1H3,(H,32,33)/t24-,25-/m1/s1
InChIKeyZHBXEBJZAKOVNO-JWQCQUIFSA-N
MW460.55 g/mol
LogP5.00
Rot. Bonds8

About 1-[3-[2-[[(R)-(2-fluorophenyl)-[(2R)-8-methyl-3,4-dihydro-2H-1,4-benzoxazin-2-yl]methyl]amino]ethyl]phenyl]cyclopropane-1-carboxylic acid

1-[3-[2-[[(R)-(2-fluorophenyl)-[(2R)-8-methyl-3,4-dihydro-2H-1,4-benzoxazin-2-yl]methyl]amino]ethyl]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 177174893) has the molecular formula C28H29FN2O3 and a molecular weight of 460.55 g/mol. Its IUPAC name is 1-[3-[2-[[(R)-(2-fluorophenyl)-[(2R)-8-methyl-3,4-dihydro-2H-1,4-benzoxazin-2-yl]methyl]amino]ethyl]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[3-[2-[[(R)-(2-fluorophenyl)-[(2R)-8-methyl-3,4-dihydro-2H-1,4-benzoxazin-2-yl]methyl]amino]ethyl]phenyl]cyclopropane-1-carboxylic acid
PubChem CID177174893
Molecular FormulaC28H29FN2O3
Molecular Weight460.55 g/mol
Exact Mass460.22
IUPAC Name1-[3-[2-[[(R)-(2-fluorophenyl)-[(2R)-8-methyl-3,4-dihydro-2H-1,4-benzoxazin-2-yl]methyl]amino]ethyl]phenyl]cyclopropane-1-carboxylic acid
SMILESCc1cccc2c1O[C@@H]([C@H](NCCc1cccc(C3(C(=O)O)CC3)c1)c1ccccc1F)CN2
InChIInChI=1S/C28H29FN2O3/c1-18-6-4-11-23-26(18)34-24(17-31-23)25(21-9-2-3-10-22(21)29)30-15-12-19-7-5-8-20(16-19)28(13-14-28)27(32)33/h2-11,16,24-25,30-31H,12-15,17H2,1H3,(H,32,33)/t24-,25-/m1/s1
InChIKeyZHBXEBJZAKOVNO-JWQCQUIFSA-N
XLogP5.00
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.55
LogP ≤ 55.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 1-[3-[2-[[(R)-(2-fluorophenyl)-[(2R)-8-methyl-3,4-dihydro-2H-1,4-benzoxazin-2-yl]methyl]amino]ethyl]phenyl]cyclopropane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-[[(R)-(2-fluorophenyl)-[(2R)-8-methyl-3,4-dihydro-2H-1,4-benzoxazin-2-yl]methyl]amino]ethyl]phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[3-[2-[[(R)-(2-fluorophenyl)-[(2R)-8-methyl-3,4-dihydro-2H-1,4-benzoxazin-2-yl]methyl]amino]ethyl]phenyl]cyclopropane-1-carboxylic acid (CID 177174893) is 1-[3-[2-[[(R)-(2-fluorophenyl)-[(2R)-8-methyl-3,4-dihydro-2H-1,4-benzoxazin-2-yl]methyl]amino]ethyl]phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[3-[2-[[(R)-(2-fluorophenyl)-[(2R)-8-methyl-3,4-dihydro-2H-1,4-benzoxazin-2-yl]methyl]amino]ethyl]phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[3-[2-[[(R)-(2-fluorophenyl)-[(2R)-8-methyl-3,4-dihydro-2H-1,4-benzoxazin-2-yl]methyl]amino]ethyl]phenyl]cyclopropane-1-carboxylic acid is Cc1cccc2c1O[C@@H]([C@H](NCCc1cccc(C3(C(=O)O)CC3)c1)c1ccccc1F)CN2.
What is the InChIKey of 1-[3-[2-[[(R)-(2-fluorophenyl)-[(2R)-8-methyl-3,4-dihydro-2H-1,4-benzoxazin-2-yl]methyl]amino]ethyl]phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is ZHBXEBJZAKOVNO-JWQCQUIFSA-N. The full InChI is InChI=1S/C28H29FN2O3/c1-18-6-4-11-23-26(18)34-24(17-31-23)25(21-9-2-3-10-22(21)29)30-15-12-19-7-5-8-20(16-19)28(13-14-28)27(32)33/h2-11,16,24-25,30-31H,12-15,17H2,1H3,(H,32,33)/t24-,25-/m1/s1.
What are the key properties of 1-[3-[2-[[(R)-(2-fluorophenyl)-[(2R)-8-methyl-3,4-dihydro-2H-1,4-benzoxazin-2-yl]methyl]amino]ethyl]phenyl]cyclopropane-1-carboxylic acid?
1-[3-[2-[[(R)-(2-fluorophenyl)-[(2R)-8-methyl-3,4-dihydro-2H-1,4-benzoxazin-2-yl]methyl]amino]ethyl]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 460.55 g/mol, XLogP of 5.00, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-[[(R)-(2-fluorophenyl)-[(2R)-8-methyl-3,4-dihydro-2H-1,4-benzoxazin-2-yl]methyl]amino]ethyl]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 177174893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).