(5R,13S)-13-amino-3-(3,5-difluorophenyl)-8,11-dioxa-3-azadispiro[4.1.47.35]tetradecan-4-one

C17H20F2N2O3 — CID 58237297

IUPAC(5R,13S)-13-amino-3-(3,5-difluorophenyl)-8,11-dioxa-3-azadispiro[4.1.47.35]tetradecan-4-one
SMILESN[C@@H]1CC2(C[C@@]3(CCN(c4cc(F)cc(F)c4)C3=O)C1)OCCO2
InChIInChI=1S/C17H20F2N2O3/c18-11-5-12(19)7-14(6-11)21-2-1-16(15(21)22)8-13(20)9-17(10-16)23-3-4-24-17/h5-7,13H,1-4,8-10,20H2/t13-,16+/m0/s1
InChIKeyATPUJBSSTLAKQH-XJKSGUPXSA-N
MW338.35 g/mol
LogP1.94
Rot. Bonds1

About (5R,13S)-13-amino-3-(3,5-difluorophenyl)-8,11-dioxa-3-azadispiro[4.1.47.35]tetradecan-4-one

(5R,13S)-13-amino-3-(3,5-difluorophenyl)-8,11-dioxa-3-azadispiro[4.1.47.35]tetradecan-4-one (PubChem CID 58237297) has the molecular formula C17H20F2N2O3 and a molecular weight of 338.35 g/mol. Its IUPAC name is (5R,13S)-13-amino-3-(3,5-difluorophenyl)-8,11-dioxa-3-azadispiro[4.1.47.35]tetradecan-4-one.

Molecular Properties

Compound Name(5R,13S)-13-amino-3-(3,5-difluorophenyl)-8,11-dioxa-3-azadispiro[4.1.47.35]tetradecan-4-one
PubChem CID58237297
Molecular FormulaC17H20F2N2O3
Molecular Weight338.35 g/mol
Exact Mass338.14
IUPAC Name(5R,13S)-13-amino-3-(3,5-difluorophenyl)-8,11-dioxa-3-azadispiro[4.1.47.35]tetradecan-4-one
SMILESN[C@@H]1CC2(C[C@@]3(CCN(c4cc(F)cc(F)c4)C3=O)C1)OCCO2
InChIInChI=1S/C17H20F2N2O3/c18-11-5-12(19)7-14(6-11)21-2-1-16(15(21)22)8-13(20)9-17(10-16)23-3-4-24-17/h5-7,13H,1-4,8-10,20H2/t13-,16+/m0/s1
InChIKeyATPUJBSSTLAKQH-XJKSGUPXSA-N
XLogP1.94
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.35
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5R,13S)-13-amino-3-(3,5-difluorophenyl)-8,11-dioxa-3-azadispiro[4.1.47.35]tetradecan-4-one?
The IUPAC name of (5R,13S)-13-amino-3-(3,5-difluorophenyl)-8,11-dioxa-3-azadispiro[4.1.47.35]tetradecan-4-one (CID 58237297) is (5R,13S)-13-amino-3-(3,5-difluorophenyl)-8,11-dioxa-3-azadispiro[4.1.47.35]tetradecan-4-one.
What is the SMILES notation for (5R,13S)-13-amino-3-(3,5-difluorophenyl)-8,11-dioxa-3-azadispiro[4.1.47.35]tetradecan-4-one?
The canonical SMILES for (5R,13S)-13-amino-3-(3,5-difluorophenyl)-8,11-dioxa-3-azadispiro[4.1.47.35]tetradecan-4-one is N[C@@H]1CC2(C[C@@]3(CCN(c4cc(F)cc(F)c4)C3=O)C1)OCCO2.
What is the InChIKey of (5R,13S)-13-amino-3-(3,5-difluorophenyl)-8,11-dioxa-3-azadispiro[4.1.47.35]tetradecan-4-one?
The InChIKey is ATPUJBSSTLAKQH-XJKSGUPXSA-N. The full InChI is InChI=1S/C17H20F2N2O3/c18-11-5-12(19)7-14(6-11)21-2-1-16(15(21)22)8-13(20)9-17(10-16)23-3-4-24-17/h5-7,13H,1-4,8-10,20H2/t13-,16+/m0/s1.
What are the key properties of (5R,13S)-13-amino-3-(3,5-difluorophenyl)-8,11-dioxa-3-azadispiro[4.1.47.35]tetradecan-4-one?
(5R,13S)-13-amino-3-(3,5-difluorophenyl)-8,11-dioxa-3-azadispiro[4.1.47.35]tetradecan-4-one has a molecular weight of 338.35 g/mol, XLogP of 1.94, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,13S)-13-amino-3-(3,5-difluorophenyl)-8,11-dioxa-3-azadispiro[4.1.47.35]tetradecan-4-one is sourced from PubChem (CID 58237297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).