2-(4,29-difluoro-2-oxo-11-oxa-1,13,27-triazapentacyclo[15.5.3.23,6.212,15.020,24]nonacosa-3(29),4,6(28),12(27),13,15(26),17(25),18,20(24)-nonaen-16-yl)acetic acid

C27H25F2N3O4 — CID 170383033

IUPAC2-(4,29-difluoro-2-oxo-11-oxa-1,13,27-triazapentacyclo[15.5.3.23,6.212,15.020,24]nonacosa-3(29),4,6(28),12(27),13,15(26),17(25),18,20(24)-nonaen-16-yl)acetic acid
SMILESO=C(O)CC1c2cnc(nc2)OCCCCc2cc(F)c(c(F)c2)C(=O)N2CCc3ccc1cc3C2
InChIInChI=1S/C27H25F2N3O4/c28-22-9-16-3-1-2-8-36-27-30-13-20(14-31-27)21(12-24(33)34)18-5-4-17-6-7-32(15-19(17)11-18)26(35)25(22)23(29)10-16/h4-5,9-11,13-14,21H,1-3,6-8,12,15H2,(H,33,34)
InChIKeyYFHMZYSJDNCVRR-UHFFFAOYSA-N
MW493.51 g/mol
LogP4.28
Rot. Bonds2

About 2-(4,29-difluoro-2-oxo-11-oxa-1,13,27-triazapentacyclo[15.5.3.23,6.212,15.020,24]nonacosa-3(29),4,6(28),12(27),13,15(26),17(25),18,20(24)-nonaen-16-yl)acetic acid

2-(4,29-difluoro-2-oxo-11-oxa-1,13,27-triazapentacyclo[15.5.3.23,6.212,15.020,24]nonacosa-3(29),4,6(28),12(27),13,15(26),17(25),18,20(24)-nonaen-16-yl)acetic acid (PubChem CID 170383033) has the molecular formula C27H25F2N3O4 and a molecular weight of 493.51 g/mol. Its IUPAC name is 2-(4,29-difluoro-2-oxo-11-oxa-1,13,27-triazapentacyclo[15.5.3.23,6.212,15.020,24]nonacosa-3(29),4,6(28),12(27),13,15(26),17(25),18,20(24)-nonaen-16-yl)acetic acid.

Molecular Properties

Compound Name2-(4,29-difluoro-2-oxo-11-oxa-1,13,27-triazapentacyclo[15.5.3.23,6.212,15.020,24]nonacosa-3(29),4,6(28),12(27),13,15(26),17(25),18,20(24)-nonaen-16-yl)acetic acid
PubChem CID170383033
Molecular FormulaC27H25F2N3O4
Molecular Weight493.51 g/mol
Exact Mass493.18
IUPAC Name2-(4,29-difluoro-2-oxo-11-oxa-1,13,27-triazapentacyclo[15.5.3.23,6.212,15.020,24]nonacosa-3(29),4,6(28),12(27),13,15(26),17(25),18,20(24)-nonaen-16-yl)acetic acid
SMILESO=C(O)CC1c2cnc(nc2)OCCCCc2cc(F)c(c(F)c2)C(=O)N2CCc3ccc1cc3C2
InChIInChI=1S/C27H25F2N3O4/c28-22-9-16-3-1-2-8-36-27-30-13-20(14-31-27)21(12-24(33)34)18-5-4-17-6-7-32(15-19(17)11-18)26(35)25(22)23(29)10-16/h4-5,9-11,13-14,21H,1-3,6-8,12,15H2,(H,33,34)
InChIKeyYFHMZYSJDNCVRR-UHFFFAOYSA-N
XLogP4.28
TPSA92.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.51
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-(4,29-difluoro-2-oxo-11-oxa-1,13,27-triazapentacyclo[15.5.3.23,6.212,15.020,24]nonacosa-3(29),4,6(28),12(27),13,15(26),17(25),18,20(24)-nonaen-16-yl)acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(4,29-difluoro-2-oxo-11-oxa-1,13,27-triazapentacyclo[15.5.3.23,6.212,15.020,24]nonacosa-3(29),4,6(28),12(27),13,15(26),17(25),18,20(24)-nonaen-16-yl)acetic acid?
The IUPAC name of 2-(4,29-difluoro-2-oxo-11-oxa-1,13,27-triazapentacyclo[15.5.3.23,6.212,15.020,24]nonacosa-3(29),4,6(28),12(27),13,15(26),17(25),18,20(24)-nonaen-16-yl)acetic acid (CID 170383033) is 2-(4,29-difluoro-2-oxo-11-oxa-1,13,27-triazapentacyclo[15.5.3.23,6.212,15.020,24]nonacosa-3(29),4,6(28),12(27),13,15(26),17(25),18,20(24)-nonaen-16-yl)acetic acid.
What is the SMILES notation for 2-(4,29-difluoro-2-oxo-11-oxa-1,13,27-triazapentacyclo[15.5.3.23,6.212,15.020,24]nonacosa-3(29),4,6(28),12(27),13,15(26),17(25),18,20(24)-nonaen-16-yl)acetic acid?
The canonical SMILES for 2-(4,29-difluoro-2-oxo-11-oxa-1,13,27-triazapentacyclo[15.5.3.23,6.212,15.020,24]nonacosa-3(29),4,6(28),12(27),13,15(26),17(25),18,20(24)-nonaen-16-yl)acetic acid is O=C(O)CC1c2cnc(nc2)OCCCCc2cc(F)c(c(F)c2)C(=O)N2CCc3ccc1cc3C2.
What is the InChIKey of 2-(4,29-difluoro-2-oxo-11-oxa-1,13,27-triazapentacyclo[15.5.3.23,6.212,15.020,24]nonacosa-3(29),4,6(28),12(27),13,15(26),17(25),18,20(24)-nonaen-16-yl)acetic acid?
The InChIKey is YFHMZYSJDNCVRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F2N3O4/c28-22-9-16-3-1-2-8-36-27-30-13-20(14-31-27)21(12-24(33)34)18-5-4-17-6-7-32(15-19(17)11-18)26(35)25(22)23(29)10-16/h4-5,9-11,13-14,21H,1-3,6-8,12,15H2,(H,33,34).
What are the key properties of 2-(4,29-difluoro-2-oxo-11-oxa-1,13,27-triazapentacyclo[15.5.3.23,6.212,15.020,24]nonacosa-3(29),4,6(28),12(27),13,15(26),17(25),18,20(24)-nonaen-16-yl)acetic acid?
2-(4,29-difluoro-2-oxo-11-oxa-1,13,27-triazapentacyclo[15.5.3.23,6.212,15.020,24]nonacosa-3(29),4,6(28),12(27),13,15(26),17(25),18,20(24)-nonaen-16-yl)acetic acid has a molecular weight of 493.51 g/mol, XLogP of 4.28, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,29-difluoro-2-oxo-11-oxa-1,13,27-triazapentacyclo[15.5.3.23,6.212,15.020,24]nonacosa-3(29),4,6(28),12(27),13,15(26),17(25),18,20(24)-nonaen-16-yl)acetic acid is sourced from PubChem (CID 170383033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).