2-[(14R,17S)-12,19-difluoro-3,20-dimethyl-15-oxo-14-(2-oxo-3-phenyl-1-pyridinyl)-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

C36H28F2N2O5 — CID 171825806

IUPAC2-[(14R,17S)-12,19-difluoro-3,20-dimethyl-15-oxo-14-(2-oxo-3-phenyl-1-pyridinyl)-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
SMILESCc1cc2cc(c1F)[C@H](CC(=O)O)NC(=O)[C@H](n1cccc(-c3ccccc3)c1=O)c1cc(ccc1F)Oc1cccc(C)c1-2
InChIInChI=1S/C36H28F2N2O5/c1-20-8-6-12-30-32(20)23-16-21(2)33(38)27(17-23)29(19-31(41)42)39-35(43)34(26-18-24(45-30)13-14-28(26)37)40-15-7-11-25(36(40)44)22-9-4-3-5-10-22/h3-18,29,34H,19H2,1-2H3,(H,39,43)(H,41,42)/t29-,34+/m0/s1
InChIKeyDFMWRYGZFHRMTR-ZBWWXOROSA-N
MW606.63 g/mol
LogP7.10
Rot. Bonds4

About 2-[(14R,17S)-12,19-difluoro-3,20-dimethyl-15-oxo-14-(2-oxo-3-phenyl-1-pyridinyl)-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,17S)-12,19-difluoro-3,20-dimethyl-15-oxo-14-(2-oxo-3-phenyl-1-pyridinyl)-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 171825806) has the molecular formula C36H28F2N2O5 and a molecular weight of 606.63 g/mol. Its IUPAC name is 2-[(14R,17S)-12,19-difluoro-3,20-dimethyl-15-oxo-14-(2-oxo-3-phenyl-1-pyridinyl)-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,17S)-12,19-difluoro-3,20-dimethyl-15-oxo-14-(2-oxo-3-phenyl-1-pyridinyl)-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 CID171825806
Molecular FormulaC36H28F2N2O5
Molecular Weight606.63 g/mol
Exact Mass606.20
IUPAC Name2-[(14R,17S)-12,19-difluoro-3,20-dimethyl-15-oxo-14-(2-oxo-3-phenyl-1-pyridinyl)-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
SMILESCc1cc2cc(c1F)[C@H](CC(=O)O)NC(=O)[C@H](n1cccc(-c3ccccc3)c1=O)c1cc(ccc1F)Oc1cccc(C)c1-2
InChIInChI=1S/C36H28F2N2O5/c1-20-8-6-12-30-32(20)23-16-21(2)33(38)27(17-23)29(19-31(41)42)39-35(43)34(26-18-24(45-30)13-14-28(26)37)40-15-7-11-25(36(40)44)22-9-4-3-5-10-22/h3-18,29,34H,19H2,1-2H3,(H,39,43)(H,41,42)/t29-,34+/m0/s1
InChIKeyDFMWRYGZFHRMTR-ZBWWXOROSA-N
XLogP7.10
TPSA97.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.63
LogP ≤ 57.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[(14R,17S)-12,19-difluoro-3,20-dimethyl-15-oxo-14-(2-oxo-3-phenyl-1-pyridinyl)-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,17S)-12,19-difluoro-3,20-dimethyl-15-oxo-14-(2-oxo-3-phenyl-1-pyridinyl)-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,17S)-12,19-difluoro-3,20-dimethyl-15-oxo-14-(2-oxo-3-phenyl-1-pyridinyl)-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 171825806) is 2-[(14R,17S)-12,19-difluoro-3,20-dimethyl-15-oxo-14-(2-oxo-3-phenyl-1-pyridinyl)-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,17S)-12,19-difluoro-3,20-dimethyl-15-oxo-14-(2-oxo-3-phenyl-1-pyridinyl)-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,17S)-12,19-difluoro-3,20-dimethyl-15-oxo-14-(2-oxo-3-phenyl-1-pyridinyl)-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 Cc1cc2cc(c1F)[C@H](CC(=O)O)NC(=O)[C@H](n1cccc(-c3ccccc3)c1=O)c1cc(ccc1F)Oc1cccc(C)c1-2.
What is the InChIKey of 2-[(14R,17S)-12,19-difluoro-3,20-dimethyl-15-oxo-14-(2-oxo-3-phenyl-1-pyridinyl)-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 DFMWRYGZFHRMTR-ZBWWXOROSA-N. The full InChI is InChI=1S/C36H28F2N2O5/c1-20-8-6-12-30-32(20)23-16-21(2)33(38)27(17-23)29(19-31(41)42)39-35(43)34(26-18-24(45-30)13-14-28(26)37)40-15-7-11-25(36(40)44)22-9-4-3-5-10-22/h3-18,29,34H,19H2,1-2H3,(H,39,43)(H,41,42)/t29-,34+/m0/s1.
What are the key properties of 2-[(14R,17S)-12,19-difluoro-3,20-dimethyl-15-oxo-14-(2-oxo-3-phenyl-1-pyridinyl)-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,17S)-12,19-difluoro-3,20-dimethyl-15-oxo-14-(2-oxo-3-phenyl-1-pyridinyl)-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 606.63 g/mol, XLogP of 7.10, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(14R,17S)-12,19-difluoro-3,20-dimethyl-15-oxo-14-(2-oxo-3-phenyl-1-pyridinyl)-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 171825806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).