2-[(14R,17R)-12,19-difluoro-14-[5-(2-methoxyethyl)-6-(trifluoromethyl)-2,8-dihydro-1,3-oxazocin-3-yl]-3,20-dimethyl-15-oxo-8-oxa-16-azatetracyclo[16.3.1.19,13.02,7]tricosa-1(22),2,4,6,9(23),10,12,18,20-nonaen-17-yl]acetic acid

C35H33F5N2O6 — CID 174267820

IUPAC2-[(14R,17R)-12,19-difluoro-14-[5-(2-methoxyethyl)-6-(trifluoromethyl)-2,8-dihydro-1,3-oxazocin-3-yl]-3,20-dimethyl-15-oxo-8-oxa-16-azatetracyclo[16.3.1.19,13.02,7]tricosa-1(22),2,4,6,9(23),10,12,18,20-nonaen-17-yl]acetic acid
SMILESCOCCC1=CN([C@H]2C(=O)N[C@H](CC(=O)O)c3cc(cc(C)c3F)-c3c(C)cccc3Oc3ccc(F)c2c3)COCC=C1C(F)(F)F
InChIInChI=1S/C35H33F5N2O6/c1-19-5-4-6-29-31(19)22-13-20(2)32(37)25(14-22)28(16-30(43)44)41-34(45)33(24-15-23(48-29)7-8-27(24)36)42-17-21(9-11-46-3)26(35(38,39)40)10-12-47-18-42/h4-8,10,13-15,17,28,33H,9,11-12,16,18H2,1-3H3,(H,41,45)(H,43,44)/t28-,33-/m1/s1
InChIKeyCHGKQLXGLCOOIJ-LHXZUMEBSA-N
MW672.65 g/mol
LogP7.43
Rot. Bonds6

About 2-[(14R,17R)-12,19-difluoro-14-[5-(2-methoxyethyl)-6-(trifluoromethyl)-2,8-dihydro-1,3-oxazocin-3-yl]-3,20-dimethyl-15-oxo-8-oxa-16-azatetracyclo[16.3.1.19,13.02,7]tricosa-1(22),2,4,6,9(23),10,12,18,20-nonaen-17-yl]acetic acid

2-[(14R,17R)-12,19-difluoro-14-[5-(2-methoxyethyl)-6-(trifluoromethyl)-2,8-dihydro-1,3-oxazocin-3-yl]-3,20-dimethyl-15-oxo-8-oxa-16-azatetracyclo[16.3.1.19,13.02,7]tricosa-1(22),2,4,6,9(23),10,12,18,20-nonaen-17-yl]acetic acid (PubChem CID 174267820) has the molecular formula C35H33F5N2O6 and a molecular weight of 672.65 g/mol. Its IUPAC name is 2-[(14R,17R)-12,19-difluoro-14-[5-(2-methoxyethyl)-6-(trifluoromethyl)-2,8-dihydro-1,3-oxazocin-3-yl]-3,20-dimethyl-15-oxo-8-oxa-16-azatetracyclo[16.3.1.19,13.02,7]tricosa-1(22),2,4,6,9(23),10,12,18,20-nonaen-17-yl]acetic acid.

Molecular Properties

Compound Name2-[(14R,17R)-12,19-difluoro-14-[5-(2-methoxyethyl)-6-(trifluoromethyl)-2,8-dihydro-1,3-oxazocin-3-yl]-3,20-dimethyl-15-oxo-8-oxa-16-azatetracyclo[16.3.1.19,13.02,7]tricosa-1(22),2,4,6,9(23),10,12,18,20-nonaen-17-yl]acetic acid
PubChem CID174267820
Molecular FormulaC35H33F5N2O6
Molecular Weight672.65 g/mol
Exact Mass672.23
IUPAC Name2-[(14R,17R)-12,19-difluoro-14-[5-(2-methoxyethyl)-6-(trifluoromethyl)-2,8-dihydro-1,3-oxazocin-3-yl]-3,20-dimethyl-15-oxo-8-oxa-16-azatetracyclo[16.3.1.19,13.02,7]tricosa-1(22),2,4,6,9(23),10,12,18,20-nonaen-17-yl]acetic acid
SMILESCOCCC1=CN([C@H]2C(=O)N[C@H](CC(=O)O)c3cc(cc(C)c3F)-c3c(C)cccc3Oc3ccc(F)c2c3)COCC=C1C(F)(F)F
InChIInChI=1S/C35H33F5N2O6/c1-19-5-4-6-29-31(19)22-13-20(2)32(37)25(14-22)28(16-30(43)44)41-34(45)33(24-15-23(48-29)7-8-27(24)36)42-17-21(9-11-46-3)26(35(38,39)40)10-12-47-18-42/h4-8,10,13-15,17,28,33H,9,11-12,16,18H2,1-3H3,(H,41,45)(H,43,44)/t28-,33-/m1/s1
InChIKeyCHGKQLXGLCOOIJ-LHXZUMEBSA-N
XLogP7.43
TPSA97.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.65
LogP ≤ 57.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[(14R,17R)-12,19-difluoro-14-[5-(2-methoxyethyl)-6-(trifluoromethyl)-2,8-dihydro-1,3-oxazocin-3-yl]-3,20-dimethyl-15-oxo-8-oxa-16-azatetracyclo[16.3.1.19,13.02,7]tricosa-1(22),2,4,6,9(23),10,12,18,20-nonaen-17-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(14R,17R)-12,19-difluoro-14-[5-(2-methoxyethyl)-6-(trifluoromethyl)-2,8-dihydro-1,3-oxazocin-3-yl]-3,20-dimethyl-15-oxo-8-oxa-16-azatetracyclo[16.3.1.19,13.02,7]tricosa-1(22),2,4,6,9(23),10,12,18,20-nonaen-17-yl]acetic acid?
The IUPAC name of 2-[(14R,17R)-12,19-difluoro-14-[5-(2-methoxyethyl)-6-(trifluoromethyl)-2,8-dihydro-1,3-oxazocin-3-yl]-3,20-dimethyl-15-oxo-8-oxa-16-azatetracyclo[16.3.1.19,13.02,7]tricosa-1(22),2,4,6,9(23),10,12,18,20-nonaen-17-yl]acetic acid (CID 174267820) is 2-[(14R,17R)-12,19-difluoro-14-[5-(2-methoxyethyl)-6-(trifluoromethyl)-2,8-dihydro-1,3-oxazocin-3-yl]-3,20-dimethyl-15-oxo-8-oxa-16-azatetracyclo[16.3.1.19,13.02,7]tricosa-1(22),2,4,6,9(23),10,12,18,20-nonaen-17-yl]acetic acid.
What is the SMILES notation for 2-[(14R,17R)-12,19-difluoro-14-[5-(2-methoxyethyl)-6-(trifluoromethyl)-2,8-dihydro-1,3-oxazocin-3-yl]-3,20-dimethyl-15-oxo-8-oxa-16-azatetracyclo[16.3.1.19,13.02,7]tricosa-1(22),2,4,6,9(23),10,12,18,20-nonaen-17-yl]acetic acid?
The canonical SMILES for 2-[(14R,17R)-12,19-difluoro-14-[5-(2-methoxyethyl)-6-(trifluoromethyl)-2,8-dihydro-1,3-oxazocin-3-yl]-3,20-dimethyl-15-oxo-8-oxa-16-azatetracyclo[16.3.1.19,13.02,7]tricosa-1(22),2,4,6,9(23),10,12,18,20-nonaen-17-yl]acetic acid is COCCC1=CN([C@H]2C(=O)N[C@H](CC(=O)O)c3cc(cc(C)c3F)-c3c(C)cccc3Oc3ccc(F)c2c3)COCC=C1C(F)(F)F.
What is the InChIKey of 2-[(14R,17R)-12,19-difluoro-14-[5-(2-methoxyethyl)-6-(trifluoromethyl)-2,8-dihydro-1,3-oxazocin-3-yl]-3,20-dimethyl-15-oxo-8-oxa-16-azatetracyclo[16.3.1.19,13.02,7]tricosa-1(22),2,4,6,9(23),10,12,18,20-nonaen-17-yl]acetic acid?
The InChIKey is CHGKQLXGLCOOIJ-LHXZUMEBSA-N. The full InChI is InChI=1S/C35H33F5N2O6/c1-19-5-4-6-29-31(19)22-13-20(2)32(37)25(14-22)28(16-30(43)44)41-34(45)33(24-15-23(48-29)7-8-27(24)36)42-17-21(9-11-46-3)26(35(38,39)40)10-12-47-18-42/h4-8,10,13-15,17,28,33H,9,11-12,16,18H2,1-3H3,(H,41,45)(H,43,44)/t28-,33-/m1/s1.
What are the key properties of 2-[(14R,17R)-12,19-difluoro-14-[5-(2-methoxyethyl)-6-(trifluoromethyl)-2,8-dihydro-1,3-oxazocin-3-yl]-3,20-dimethyl-15-oxo-8-oxa-16-azatetracyclo[16.3.1.19,13.02,7]tricosa-1(22),2,4,6,9(23),10,12,18,20-nonaen-17-yl]acetic acid?
2-[(14R,17R)-12,19-difluoro-14-[5-(2-methoxyethyl)-6-(trifluoromethyl)-2,8-dihydro-1,3-oxazocin-3-yl]-3,20-dimethyl-15-oxo-8-oxa-16-azatetracyclo[16.3.1.19,13.02,7]tricosa-1(22),2,4,6,9(23),10,12,18,20-nonaen-17-yl]acetic acid has a molecular weight of 672.65 g/mol, XLogP of 7.43, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(14R,17R)-12,19-difluoro-14-[5-(2-methoxyethyl)-6-(trifluoromethyl)-2,8-dihydro-1,3-oxazocin-3-yl]-3,20-dimethyl-15-oxo-8-oxa-16-azatetracyclo[16.3.1.19,13.02,7]tricosa-1(22),2,4,6,9(23),10,12,18,20-nonaen-17-yl]acetic acid is sourced from PubChem (CID 174267820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).