2-(34-chloro-20-fluoro-22-oxo-17-oxa-8,9,10,23-tetrazahexacyclo[21.5.3.218,21.13,7.06,10.026,30]tetratriaconta-1(29),3(34),4,6,8,18,20,26(30),27,32-decaen-2-yl)acetic acid

C31H30ClFN4O4 — CID 170383047

IUPAC2-(34-chloro-20-fluoro-22-oxo-17-oxa-8,9,10,23-tetrazahexacyclo[21.5.3.218,21.13,7.06,10.026,30]tetratriaconta-1(29),3(34),4,6,8,18,20,26(30),27,32-decaen-2-yl)acetic acid
SMILESO=C(O)CC1c2ccc3c(c2)CN(CC3)C(=O)c2ccc(cc2F)OCCCCCCn2nnc3c(Cl)c1ccc32
InChIInChI=1S/C31H30ClFN4O4/c32-29-23-9-10-27-30(29)34-35-37(27)12-3-1-2-4-14-41-22-7-8-24(26(33)16-22)31(40)36-13-11-19-5-6-20(15-21(19)18-36)25(23)17-28(38)39/h5-10,15-16,25H,1-4,11-14,17-18H2,(H,38,39)
InChIKeyGPRRVVQXLCOFOH-UHFFFAOYSA-N
MW577.06 g/mol
LogP5.98
Rot. Bonds2

About 2-(34-chloro-20-fluoro-22-oxo-17-oxa-8,9,10,23-tetrazahexacyclo[21.5.3.218,21.13,7.06,10.026,30]tetratriaconta-1(29),3(34),4,6,8,18,20,26(30),27,32-decaen-2-yl)acetic acid

2-(34-chloro-20-fluoro-22-oxo-17-oxa-8,9,10,23-tetrazahexacyclo[21.5.3.218,21.13,7.06,10.026,30]tetratriaconta-1(29),3(34),4,6,8,18,20,26(30),27,32-decaen-2-yl)acetic acid (PubChem CID 170383047) has the molecular formula C31H30ClFN4O4 and a molecular weight of 577.06 g/mol. Its IUPAC name is 2-(34-chloro-20-fluoro-22-oxo-17-oxa-8,9,10,23-tetrazahexacyclo[21.5.3.218,21.13,7.06,10.026,30]tetratriaconta-1(29),3(34),4,6,8,18,20,26(30),27,32-decaen-2-yl)acetic acid.

Molecular Properties

Compound Name2-(34-chloro-20-fluoro-22-oxo-17-oxa-8,9,10,23-tetrazahexacyclo[21.5.3.218,21.13,7.06,10.026,30]tetratriaconta-1(29),3(34),4,6,8,18,20,26(30),27,32-decaen-2-yl)acetic acid
PubChem CID170383047
Molecular FormulaC31H30ClFN4O4
Molecular Weight577.06 g/mol
Exact Mass576.19
IUPAC Name2-(34-chloro-20-fluoro-22-oxo-17-oxa-8,9,10,23-tetrazahexacyclo[21.5.3.218,21.13,7.06,10.026,30]tetratriaconta-1(29),3(34),4,6,8,18,20,26(30),27,32-decaen-2-yl)acetic acid
SMILESO=C(O)CC1c2ccc3c(c2)CN(CC3)C(=O)c2ccc(cc2F)OCCCCCCn2nnc3c(Cl)c1ccc32
InChIInChI=1S/C31H30ClFN4O4/c32-29-23-9-10-27-30(29)34-35-37(27)12-3-1-2-4-14-41-22-7-8-24(26(33)16-22)31(40)36-13-11-19-5-6-20(15-21(19)18-36)25(23)17-28(38)39/h5-10,15-16,25H,1-4,11-14,17-18H2,(H,38,39)
InChIKeyGPRRVVQXLCOFOH-UHFFFAOYSA-N
XLogP5.98
TPSA97.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.06
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-(34-chloro-20-fluoro-22-oxo-17-oxa-8,9,10,23-tetrazahexacyclo[21.5.3.218,21.13,7.06,10.026,30]tetratriaconta-1(29),3(34),4,6,8,18,20,26(30),27,32-decaen-2-yl)acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(34-chloro-20-fluoro-22-oxo-17-oxa-8,9,10,23-tetrazahexacyclo[21.5.3.218,21.13,7.06,10.026,30]tetratriaconta-1(29),3(34),4,6,8,18,20,26(30),27,32-decaen-2-yl)acetic acid?
The IUPAC name of 2-(34-chloro-20-fluoro-22-oxo-17-oxa-8,9,10,23-tetrazahexacyclo[21.5.3.218,21.13,7.06,10.026,30]tetratriaconta-1(29),3(34),4,6,8,18,20,26(30),27,32-decaen-2-yl)acetic acid (CID 170383047) is 2-(34-chloro-20-fluoro-22-oxo-17-oxa-8,9,10,23-tetrazahexacyclo[21.5.3.218,21.13,7.06,10.026,30]tetratriaconta-1(29),3(34),4,6,8,18,20,26(30),27,32-decaen-2-yl)acetic acid.
What is the SMILES notation for 2-(34-chloro-20-fluoro-22-oxo-17-oxa-8,9,10,23-tetrazahexacyclo[21.5.3.218,21.13,7.06,10.026,30]tetratriaconta-1(29),3(34),4,6,8,18,20,26(30),27,32-decaen-2-yl)acetic acid?
The canonical SMILES for 2-(34-chloro-20-fluoro-22-oxo-17-oxa-8,9,10,23-tetrazahexacyclo[21.5.3.218,21.13,7.06,10.026,30]tetratriaconta-1(29),3(34),4,6,8,18,20,26(30),27,32-decaen-2-yl)acetic acid is O=C(O)CC1c2ccc3c(c2)CN(CC3)C(=O)c2ccc(cc2F)OCCCCCCn2nnc3c(Cl)c1ccc32.
What is the InChIKey of 2-(34-chloro-20-fluoro-22-oxo-17-oxa-8,9,10,23-tetrazahexacyclo[21.5.3.218,21.13,7.06,10.026,30]tetratriaconta-1(29),3(34),4,6,8,18,20,26(30),27,32-decaen-2-yl)acetic acid?
The InChIKey is GPRRVVQXLCOFOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30ClFN4O4/c32-29-23-9-10-27-30(29)34-35-37(27)12-3-1-2-4-14-41-22-7-8-24(26(33)16-22)31(40)36-13-11-19-5-6-20(15-21(19)18-36)25(23)17-28(38)39/h5-10,15-16,25H,1-4,11-14,17-18H2,(H,38,39).
What are the key properties of 2-(34-chloro-20-fluoro-22-oxo-17-oxa-8,9,10,23-tetrazahexacyclo[21.5.3.218,21.13,7.06,10.026,30]tetratriaconta-1(29),3(34),4,6,8,18,20,26(30),27,32-decaen-2-yl)acetic acid?
2-(34-chloro-20-fluoro-22-oxo-17-oxa-8,9,10,23-tetrazahexacyclo[21.5.3.218,21.13,7.06,10.026,30]tetratriaconta-1(29),3(34),4,6,8,18,20,26(30),27,32-decaen-2-yl)acetic acid has a molecular weight of 577.06 g/mol, XLogP of 5.98, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(34-chloro-20-fluoro-22-oxo-17-oxa-8,9,10,23-tetrazahexacyclo[21.5.3.218,21.13,7.06,10.026,30]tetratriaconta-1(29),3(34),4,6,8,18,20,26(30),27,32-decaen-2-yl)acetic acid is sourced from PubChem (CID 170383047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).