5-[1-[(3R,6R)-6-(6-chloro-2,4-dihydro-1,3-benzoxazine-3-carbonyl)-6-methyloxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid

C27H30ClFN2O5 — CID 166797230

IUPAC5-[1-[(3R,6R)-6-(6-chloro-2,4-dihydro-1,3-benzoxazine-3-carbonyl)-6-methyloxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid
SMILESC[C@]1(C(=O)N2COc3ccc(Cl)cc3C2)CC[C@@H](N2CCC(c3ccc(F)c(C(=O)O)c3)CC2)CO1
InChIInChI=1S/C27H30ClFN2O5/c1-27(26(34)31-14-19-12-20(28)3-5-24(19)35-16-31)9-6-21(15-36-27)30-10-7-17(8-11-30)18-2-4-23(29)22(13-18)25(32)33/h2-5,12-13,17,21H,6-11,14-16H2,1H3,(H,32,33)/t21-,27-/m1/s1
InChIKeyXWFVBEMPLDQACU-JIPXPUAJSA-N
MW517.00 g/mol
LogP4.67
Rot. Bonds4

About 5-[1-[(3R,6R)-6-(6-chloro-2,4-dihydro-1,3-benzoxazine-3-carbonyl)-6-methyloxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid

5-[1-[(3R,6R)-6-(6-chloro-2,4-dihydro-1,3-benzoxazine-3-carbonyl)-6-methyloxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid (PubChem CID 166797230) has the molecular formula C27H30ClFN2O5 and a molecular weight of 517.00 g/mol. Its IUPAC name is 5-[1-[(3R,6R)-6-(6-chloro-2,4-dihydro-1,3-benzoxazine-3-carbonyl)-6-methyloxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name5-[1-[(3R,6R)-6-(6-chloro-2,4-dihydro-1,3-benzoxazine-3-carbonyl)-6-methyloxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid
PubChem CID166797230
Molecular FormulaC27H30ClFN2O5
Molecular Weight517.00 g/mol
Exact Mass516.18
IUPAC Name5-[1-[(3R,6R)-6-(6-chloro-2,4-dihydro-1,3-benzoxazine-3-carbonyl)-6-methyloxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid
SMILESC[C@]1(C(=O)N2COc3ccc(Cl)cc3C2)CC[C@@H](N2CCC(c3ccc(F)c(C(=O)O)c3)CC2)CO1
InChIInChI=1S/C27H30ClFN2O5/c1-27(26(34)31-14-19-12-20(28)3-5-24(19)35-16-31)9-6-21(15-36-27)30-10-7-17(8-11-30)18-2-4-23(29)22(13-18)25(32)33/h2-5,12-13,17,21H,6-11,14-16H2,1H3,(H,32,33)/t21-,27-/m1/s1
InChIKeyXWFVBEMPLDQACU-JIPXPUAJSA-N
XLogP4.67
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.00
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-[1-[(3R,6R)-6-(6-chloro-2,4-dihydro-1,3-benzoxazine-3-carbonyl)-6-methyloxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[(3R,6R)-6-(6-chloro-2,4-dihydro-1,3-benzoxazine-3-carbonyl)-6-methyloxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid?
The IUPAC name of 5-[1-[(3R,6R)-6-(6-chloro-2,4-dihydro-1,3-benzoxazine-3-carbonyl)-6-methyloxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid (CID 166797230) is 5-[1-[(3R,6R)-6-(6-chloro-2,4-dihydro-1,3-benzoxazine-3-carbonyl)-6-methyloxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid.
What is the SMILES notation for 5-[1-[(3R,6R)-6-(6-chloro-2,4-dihydro-1,3-benzoxazine-3-carbonyl)-6-methyloxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid?
The canonical SMILES for 5-[1-[(3R,6R)-6-(6-chloro-2,4-dihydro-1,3-benzoxazine-3-carbonyl)-6-methyloxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid is C[C@]1(C(=O)N2COc3ccc(Cl)cc3C2)CC[C@@H](N2CCC(c3ccc(F)c(C(=O)O)c3)CC2)CO1.
What is the InChIKey of 5-[1-[(3R,6R)-6-(6-chloro-2,4-dihydro-1,3-benzoxazine-3-carbonyl)-6-methyloxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid?
The InChIKey is XWFVBEMPLDQACU-JIPXPUAJSA-N. The full InChI is InChI=1S/C27H30ClFN2O5/c1-27(26(34)31-14-19-12-20(28)3-5-24(19)35-16-31)9-6-21(15-36-27)30-10-7-17(8-11-30)18-2-4-23(29)22(13-18)25(32)33/h2-5,12-13,17,21H,6-11,14-16H2,1H3,(H,32,33)/t21-,27-/m1/s1.
What are the key properties of 5-[1-[(3R,6R)-6-(6-chloro-2,4-dihydro-1,3-benzoxazine-3-carbonyl)-6-methyloxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid?
5-[1-[(3R,6R)-6-(6-chloro-2,4-dihydro-1,3-benzoxazine-3-carbonyl)-6-methyloxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid has a molecular weight of 517.00 g/mol, XLogP of 4.67, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[(3R,6R)-6-(6-chloro-2,4-dihydro-1,3-benzoxazine-3-carbonyl)-6-methyloxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid is sourced from PubChem (CID 166797230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).