4-[7-(4,4-difluoropiperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-methoxybenzoic acid;4-[7-(4,4-difluoropiperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-methoxy-N-methylbenzamide

C45H47F4N5O9 — CID 154984009

IUPAC4-[7-(4,4-difluoropiperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-methoxybenzoic acid;4-[7-(4,4-difluoropiperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-methoxy-N-methylbenzamide
SMILESCNC(=O)c1ccc(N2CCOc3cc(C(=O)N4CCC(F)(F)CC4)ccc32)cc1OC.COc1cc(N2CCOc3cc(C(=O)N4CCC(F)(F)CC4)ccc32)ccc1C(=O)O
InChIInChI=1S/C23H25F2N3O4.C22H22F2N2O5/c1-26-21(29)17-5-4-16(14-19(17)31-2)28-11-12-32-20-13-15(3-6-18(20)28)22(30)27-9-7-23(24,25)8-10-27;1-30-18-13-15(3-4-16(18)21(28)29)26-10-11-31-19-12-14(2-5-17(19)26)20(27)25-8-6-22(23,24)7-9-25/h3-6,13-14H,7-12H2,1-2H3,(H,26,29);2-5,12-13H,6-11H2,1H3,(H,28,29)
InChIKeyJPVYIZZESDKRJG-UHFFFAOYSA-N
MW877.89 g/mol
LogP7.25
Rot. Bonds8

About 4-[7-(4,4-difluoropiperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-methoxybenzoic acid;4-[7-(4,4-difluoropiperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-methoxy-N-methylbenzamide

4-[7-(4,4-difluoropiperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-methoxybenzoic acid;4-[7-(4,4-difluoropiperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-methoxy-N-methylbenzamide (PubChem CID 154984009) has the molecular formula C45H47F4N5O9 and a molecular weight of 877.89 g/mol. Its IUPAC name is 4-[7-(4,4-difluoropiperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-methoxybenzoic acid;4-[7-(4,4-difluoropiperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-methoxy-N-methylbenzamide.

Molecular Properties

Compound Name4-[7-(4,4-difluoropiperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-methoxybenzoic acid;4-[7-(4,4-difluoropiperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-methoxy-N-methylbenzamide
PubChem CID154984009
Molecular FormulaC45H47F4N5O9
Molecular Weight877.89 g/mol
Exact Mass877.33
IUPAC Name4-[7-(4,4-difluoropiperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-methoxybenzoic acid;4-[7-(4,4-difluoropiperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-methoxy-N-methylbenzamide
SMILESCNC(=O)c1ccc(N2CCOc3cc(C(=O)N4CCC(F)(F)CC4)ccc32)cc1OC.COc1cc(N2CCOc3cc(C(=O)N4CCC(F)(F)CC4)ccc32)ccc1C(=O)O
InChIInChI=1S/C23H25F2N3O4.C22H22F2N2O5/c1-26-21(29)17-5-4-16(14-19(17)31-2)28-11-12-32-20-13-15(3-6-18(20)28)22(30)27-9-7-23(24,25)8-10-27;1-30-18-13-15(3-4-16(18)21(28)29)26-10-11-31-19-12-14(2-5-17(19)26)20(27)25-8-6-22(23,24)7-9-25/h3-6,13-14H,7-12H2,1-2H3,(H,26,29);2-5,12-13H,6-11H2,1H3,(H,28,29)
InChIKeyJPVYIZZESDKRJG-UHFFFAOYSA-N
XLogP7.25
TPSA150.42 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500877.89
LogP ≤ 57.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 4-[7-(4,4-difluoropiperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-methoxybenzoic acid;4-[7-(4,4-difluoropiperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-methoxy-N-methylbenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[7-(4,4-difluoropiperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-methoxybenzoic acid;4-[7-(4,4-difluoropiperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-methoxy-N-methylbenzamide?
The IUPAC name of 4-[7-(4,4-difluoropiperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-methoxybenzoic acid;4-[7-(4,4-difluoropiperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-methoxy-N-methylbenzamide (CID 154984009) is 4-[7-(4,4-difluoropiperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-methoxybenzoic acid;4-[7-(4,4-difluoropiperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-methoxy-N-methylbenzamide.
What is the SMILES notation for 4-[7-(4,4-difluoropiperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-methoxybenzoic acid;4-[7-(4,4-difluoropiperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-methoxy-N-methylbenzamide?
The canonical SMILES for 4-[7-(4,4-difluoropiperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-methoxybenzoic acid;4-[7-(4,4-difluoropiperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-methoxy-N-methylbenzamide is CNC(=O)c1ccc(N2CCOc3cc(C(=O)N4CCC(F)(F)CC4)ccc32)cc1OC.COc1cc(N2CCOc3cc(C(=O)N4CCC(F)(F)CC4)ccc32)ccc1C(=O)O.
What is the InChIKey of 4-[7-(4,4-difluoropiperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-methoxybenzoic acid;4-[7-(4,4-difluoropiperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-methoxy-N-methylbenzamide?
The InChIKey is JPVYIZZESDKRJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F2N3O4.C22H22F2N2O5/c1-26-21(29)17-5-4-16(14-19(17)31-2)28-11-12-32-20-13-15(3-6-18(20)28)22(30)27-9-7-23(24,25)8-10-27;1-30-18-13-15(3-4-16(18)21(28)29)26-10-11-31-19-12-14(2-5-17(19)26)20(27)25-8-6-22(23,24)7-9-25/h3-6,13-14H,7-12H2,1-2H3,(H,26,29);2-5,12-13H,6-11H2,1H3,(H,28,29).
What are the key properties of 4-[7-(4,4-difluoropiperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-methoxybenzoic acid;4-[7-(4,4-difluoropiperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-methoxy-N-methylbenzamide?
4-[7-(4,4-difluoropiperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-methoxybenzoic acid;4-[7-(4,4-difluoropiperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-methoxy-N-methylbenzamide has a molecular weight of 877.89 g/mol, XLogP of 7.25, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-(4,4-difluoropiperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-methoxybenzoic acid;4-[7-(4,4-difluoropiperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-methoxy-N-methylbenzamide is sourced from PubChem (CID 154984009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).