2-[(15S,18S)-13,20-difluoro-3,21-dimethyl-16-oxo-15-(7-oxofuro[2,3-c]pyridin-6-yl)-8-oxa-17-azatetracyclo[17.3.1.110,14.02,7]tetracosa-1(23),2,4,6,10(24),11,13,19,21-nonaen-18-yl]acetic acid

C33H26F2N2O6 — CID 171825456

IUPAC2-[(15S,18S)-13,20-difluoro-3,21-dimethyl-16-oxo-15-(7-oxofuro[2,3-c]pyridin-6-yl)-8-oxa-17-azatetracyclo[17.3.1.110,14.02,7]tetracosa-1(23),2,4,6,10(24),11,13,19,21-nonaen-18-yl]acetic acid
SMILESCc1cc2cc(c1F)[C@H](CC(=O)O)NC(=O)[C@@H](n1ccc3ccoc3c1=O)c1cc(ccc1F)COc1cccc(C)c1-2
InChIInChI=1S/C33H26F2N2O6/c1-17-4-3-5-26-28(17)21-12-18(2)29(35)23(14-21)25(15-27(38)39)36-32(40)30(22-13-19(16-43-26)6-7-24(22)34)37-10-8-20-9-11-42-31(20)33(37)41/h3-14,25,30H,15-16H2,1-2H3,(H,36,40)(H,38,39)/t25-,30-/m0/s1
InChIKeyXRLQFEIKRSKQJL-QCDSWUKFSA-N
MW584.58 g/mol
LogP5.97
Rot. Bonds3

About 2-[(15S,18S)-13,20-difluoro-3,21-dimethyl-16-oxo-15-(7-oxofuro[2,3-c]pyridin-6-yl)-8-oxa-17-azatetracyclo[17.3.1.110,14.02,7]tetracosa-1(23),2,4,6,10(24),11,13,19,21-nonaen-18-yl]acetic acid

2-[(15S,18S)-13,20-difluoro-3,21-dimethyl-16-oxo-15-(7-oxofuro[2,3-c]pyridin-6-yl)-8-oxa-17-azatetracyclo[17.3.1.110,14.02,7]tetracosa-1(23),2,4,6,10(24),11,13,19,21-nonaen-18-yl]acetic acid (PubChem CID 171825456) has the molecular formula C33H26F2N2O6 and a molecular weight of 584.58 g/mol. Its IUPAC name is 2-[(15S,18S)-13,20-difluoro-3,21-dimethyl-16-oxo-15-(7-oxofuro[2,3-c]pyridin-6-yl)-8-oxa-17-azatetracyclo[17.3.1.110,14.02,7]tetracosa-1(23),2,4,6,10(24),11,13,19,21-nonaen-18-yl]acetic acid.

Molecular Properties

Compound Name2-[(15S,18S)-13,20-difluoro-3,21-dimethyl-16-oxo-15-(7-oxofuro[2,3-c]pyridin-6-yl)-8-oxa-17-azatetracyclo[17.3.1.110,14.02,7]tetracosa-1(23),2,4,6,10(24),11,13,19,21-nonaen-18-yl]acetic acid
PubChem CID171825456
Molecular FormulaC33H26F2N2O6
Molecular Weight584.58 g/mol
Exact Mass584.18
IUPAC Name2-[(15S,18S)-13,20-difluoro-3,21-dimethyl-16-oxo-15-(7-oxofuro[2,3-c]pyridin-6-yl)-8-oxa-17-azatetracyclo[17.3.1.110,14.02,7]tetracosa-1(23),2,4,6,10(24),11,13,19,21-nonaen-18-yl]acetic acid
SMILESCc1cc2cc(c1F)[C@H](CC(=O)O)NC(=O)[C@@H](n1ccc3ccoc3c1=O)c1cc(ccc1F)COc1cccc(C)c1-2
InChIInChI=1S/C33H26F2N2O6/c1-17-4-3-5-26-28(17)21-12-18(2)29(35)23(14-21)25(15-27(38)39)36-32(40)30(22-13-19(16-43-26)6-7-24(22)34)37-10-8-20-9-11-42-31(20)33(37)41/h3-14,25,30H,15-16H2,1-2H3,(H,36,40)(H,38,39)/t25-,30-/m0/s1
InChIKeyXRLQFEIKRSKQJL-QCDSWUKFSA-N
XLogP5.97
TPSA110.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.58
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[(15S,18S)-13,20-difluoro-3,21-dimethyl-16-oxo-15-(7-oxofuro[2,3-c]pyridin-6-yl)-8-oxa-17-azatetracyclo[17.3.1.110,14.02,7]tetracosa-1(23),2,4,6,10(24),11,13,19,21-nonaen-18-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(15S,18S)-13,20-difluoro-3,21-dimethyl-16-oxo-15-(7-oxofuro[2,3-c]pyridin-6-yl)-8-oxa-17-azatetracyclo[17.3.1.110,14.02,7]tetracosa-1(23),2,4,6,10(24),11,13,19,21-nonaen-18-yl]acetic acid?
The IUPAC name of 2-[(15S,18S)-13,20-difluoro-3,21-dimethyl-16-oxo-15-(7-oxofuro[2,3-c]pyridin-6-yl)-8-oxa-17-azatetracyclo[17.3.1.110,14.02,7]tetracosa-1(23),2,4,6,10(24),11,13,19,21-nonaen-18-yl]acetic acid (CID 171825456) is 2-[(15S,18S)-13,20-difluoro-3,21-dimethyl-16-oxo-15-(7-oxofuro[2,3-c]pyridin-6-yl)-8-oxa-17-azatetracyclo[17.3.1.110,14.02,7]tetracosa-1(23),2,4,6,10(24),11,13,19,21-nonaen-18-yl]acetic acid.
What is the SMILES notation for 2-[(15S,18S)-13,20-difluoro-3,21-dimethyl-16-oxo-15-(7-oxofuro[2,3-c]pyridin-6-yl)-8-oxa-17-azatetracyclo[17.3.1.110,14.02,7]tetracosa-1(23),2,4,6,10(24),11,13,19,21-nonaen-18-yl]acetic acid?
The canonical SMILES for 2-[(15S,18S)-13,20-difluoro-3,21-dimethyl-16-oxo-15-(7-oxofuro[2,3-c]pyridin-6-yl)-8-oxa-17-azatetracyclo[17.3.1.110,14.02,7]tetracosa-1(23),2,4,6,10(24),11,13,19,21-nonaen-18-yl]acetic acid is Cc1cc2cc(c1F)[C@H](CC(=O)O)NC(=O)[C@@H](n1ccc3ccoc3c1=O)c1cc(ccc1F)COc1cccc(C)c1-2.
What is the InChIKey of 2-[(15S,18S)-13,20-difluoro-3,21-dimethyl-16-oxo-15-(7-oxofuro[2,3-c]pyridin-6-yl)-8-oxa-17-azatetracyclo[17.3.1.110,14.02,7]tetracosa-1(23),2,4,6,10(24),11,13,19,21-nonaen-18-yl]acetic acid?
The InChIKey is XRLQFEIKRSKQJL-QCDSWUKFSA-N. The full InChI is InChI=1S/C33H26F2N2O6/c1-17-4-3-5-26-28(17)21-12-18(2)29(35)23(14-21)25(15-27(38)39)36-32(40)30(22-13-19(16-43-26)6-7-24(22)34)37-10-8-20-9-11-42-31(20)33(37)41/h3-14,25,30H,15-16H2,1-2H3,(H,36,40)(H,38,39)/t25-,30-/m0/s1.
What are the key properties of 2-[(15S,18S)-13,20-difluoro-3,21-dimethyl-16-oxo-15-(7-oxofuro[2,3-c]pyridin-6-yl)-8-oxa-17-azatetracyclo[17.3.1.110,14.02,7]tetracosa-1(23),2,4,6,10(24),11,13,19,21-nonaen-18-yl]acetic acid?
2-[(15S,18S)-13,20-difluoro-3,21-dimethyl-16-oxo-15-(7-oxofuro[2,3-c]pyridin-6-yl)-8-oxa-17-azatetracyclo[17.3.1.110,14.02,7]tetracosa-1(23),2,4,6,10(24),11,13,19,21-nonaen-18-yl]acetic acid has a molecular weight of 584.58 g/mol, XLogP of 5.97, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(15S,18S)-13,20-difluoro-3,21-dimethyl-16-oxo-15-(7-oxofuro[2,3-c]pyridin-6-yl)-8-oxa-17-azatetracyclo[17.3.1.110,14.02,7]tetracosa-1(23),2,4,6,10(24),11,13,19,21-nonaen-18-yl]acetic acid is sourced from PubChem (CID 171825456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).