benzyl N-[(14S)-4-fluoro-10-methyl-9-oxo-11-oxa-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]carbamate;2,2,2-trifluoroacetic acid

C27H25F4N3O6 — CID 126739832

IUPACbenzyl N-[(14S)-4-fluoro-10-methyl-9-oxo-11-oxa-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]carbamate;2,2,2-trifluoroacetic acid
SMILESCC1OCC[C@H](NC(=O)OCc2ccccc2)c2cc(ccn2)-c2cc(F)ccc2NC1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C25H24FN3O4.C2HF3O2/c1-16-24(30)28-21-8-7-19(26)14-20(21)18-9-11-27-23(13-18)22(10-12-32-16)29-25(31)33-15-17-5-3-2-4-6-17;3-2(4,5)1(6)7/h2-9,11,13-14,16,22H,10,12,15H2,1H3,(H,28,30)(H,29,31);(H,6,7)/t16?,22-;/m0./s1
InChIKeyBGKAXYFCDYJYAZ-ULQGOIMHSA-N
MW563.50 g/mol
LogP5.24
Rot. Bonds3

About benzyl N-[(14S)-4-fluoro-10-methyl-9-oxo-11-oxa-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]carbamate;2,2,2-trifluoroacetic acid

benzyl N-[(14S)-4-fluoro-10-methyl-9-oxo-11-oxa-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]carbamate;2,2,2-trifluoroacetic acid (PubChem CID 126739832) has the molecular formula C27H25F4N3O6 and a molecular weight of 563.50 g/mol. Its IUPAC name is benzyl N-[(14S)-4-fluoro-10-methyl-9-oxo-11-oxa-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]carbamate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namebenzyl N-[(14S)-4-fluoro-10-methyl-9-oxo-11-oxa-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]carbamate;2,2,2-trifluoroacetic acid
PubChem CID126739832
Molecular FormulaC27H25F4N3O6
Molecular Weight563.50 g/mol
Exact Mass563.17
IUPAC Namebenzyl N-[(14S)-4-fluoro-10-methyl-9-oxo-11-oxa-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]carbamate;2,2,2-trifluoroacetic acid
SMILESCC1OCC[C@H](NC(=O)OCc2ccccc2)c2cc(ccn2)-c2cc(F)ccc2NC1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C25H24FN3O4.C2HF3O2/c1-16-24(30)28-21-8-7-19(26)14-20(21)18-9-11-27-23(13-18)22(10-12-32-16)29-25(31)33-15-17-5-3-2-4-6-17;3-2(4,5)1(6)7/h2-9,11,13-14,16,22H,10,12,15H2,1H3,(H,28,30)(H,29,31);(H,6,7)/t16?,22-;/m0./s1
InChIKeyBGKAXYFCDYJYAZ-ULQGOIMHSA-N
XLogP5.24
TPSA126.85 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.50
LogP ≤ 55.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze benzyl N-[(14S)-4-fluoro-10-methyl-9-oxo-11-oxa-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]carbamate;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(14S)-4-fluoro-10-methyl-9-oxo-11-oxa-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]carbamate;2,2,2-trifluoroacetic acid?
The IUPAC name of benzyl N-[(14S)-4-fluoro-10-methyl-9-oxo-11-oxa-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]carbamate;2,2,2-trifluoroacetic acid (CID 126739832) is benzyl N-[(14S)-4-fluoro-10-methyl-9-oxo-11-oxa-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]carbamate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for benzyl N-[(14S)-4-fluoro-10-methyl-9-oxo-11-oxa-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]carbamate;2,2,2-trifluoroacetic acid?
The canonical SMILES for benzyl N-[(14S)-4-fluoro-10-methyl-9-oxo-11-oxa-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]carbamate;2,2,2-trifluoroacetic acid is CC1OCC[C@H](NC(=O)OCc2ccccc2)c2cc(ccn2)-c2cc(F)ccc2NC1=O.O=C(O)C(F)(F)F.
What is the InChIKey of benzyl N-[(14S)-4-fluoro-10-methyl-9-oxo-11-oxa-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]carbamate;2,2,2-trifluoroacetic acid?
The InChIKey is BGKAXYFCDYJYAZ-ULQGOIMHSA-N. The full InChI is InChI=1S/C25H24FN3O4.C2HF3O2/c1-16-24(30)28-21-8-7-19(26)14-20(21)18-9-11-27-23(13-18)22(10-12-32-16)29-25(31)33-15-17-5-3-2-4-6-17;3-2(4,5)1(6)7/h2-9,11,13-14,16,22H,10,12,15H2,1H3,(H,28,30)(H,29,31);(H,6,7)/t16?,22-;/m0./s1.
What are the key properties of benzyl N-[(14S)-4-fluoro-10-methyl-9-oxo-11-oxa-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]carbamate;2,2,2-trifluoroacetic acid?
benzyl N-[(14S)-4-fluoro-10-methyl-9-oxo-11-oxa-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]carbamate;2,2,2-trifluoroacetic acid has a molecular weight of 563.50 g/mol, XLogP of 5.24, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(14S)-4-fluoro-10-methyl-9-oxo-11-oxa-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]carbamate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 126739832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).