2-(20,32-difluoro-34-methyl-22-oxo-14,17-dioxa-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

C31H30F2N4O5 — CID 170317105

IUPAC2-(20,32-difluoro-34-methyl-22-oxo-14,17-dioxa-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
SMILESCc1c2ccc3c1nnn3CCCOCCOc1cc(F)c(c(F)c1)C(=O)N1CCc3ccc(cc3C1)C2CC(=O)O
InChIInChI=1S/C31H30F2N4O5/c1-18-23-5-6-27-30(18)34-35-37(27)8-2-10-41-11-12-42-22-14-25(32)29(26(33)15-22)31(40)36-9-7-19-3-4-20(13-21(19)17-36)24(23)16-28(38)39/h3-6,13-15,24H,2,7-12,16-17H2,1H3,(H,38,39)
InChIKeyWMJWYGVXNOVNHA-UHFFFAOYSA-N
MW576.60 g/mol
LogP4.62
Rot. Bonds2

About 2-(20,32-difluoro-34-methyl-22-oxo-14,17-dioxa-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-(20,32-difluoro-34-methyl-22-oxo-14,17-dioxa-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 170317105) has the molecular formula C31H30F2N4O5 and a molecular weight of 576.60 g/mol. Its IUPAC name is 2-(20,32-difluoro-34-methyl-22-oxo-14,17-dioxa-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-(20,32-difluoro-34-methyl-22-oxo-14,17-dioxa-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 CID170317105
Molecular FormulaC31H30F2N4O5
Molecular Weight576.60 g/mol
Exact Mass576.22
IUPAC Name2-(20,32-difluoro-34-methyl-22-oxo-14,17-dioxa-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
SMILESCc1c2ccc3c1nnn3CCCOCCOc1cc(F)c(c(F)c1)C(=O)N1CCc3ccc(cc3C1)C2CC(=O)O
InChIInChI=1S/C31H30F2N4O5/c1-18-23-5-6-27-30(18)34-35-37(27)8-2-10-41-11-12-42-22-14-25(32)29(26(33)15-22)31(40)36-9-7-19-3-4-20(13-21(19)17-36)24(23)16-28(38)39/h3-6,13-15,24H,2,7-12,16-17H2,1H3,(H,38,39)
InChIKeyWMJWYGVXNOVNHA-UHFFFAOYSA-N
XLogP4.62
TPSA106.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.60
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-(20,32-difluoro-34-methyl-22-oxo-14,17-dioxa-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-(20,32-difluoro-34-methyl-22-oxo-14,17-dioxa-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-(20,32-difluoro-34-methyl-22-oxo-14,17-dioxa-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 170317105) is 2-(20,32-difluoro-34-methyl-22-oxo-14,17-dioxa-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-(20,32-difluoro-34-methyl-22-oxo-14,17-dioxa-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-(20,32-difluoro-34-methyl-22-oxo-14,17-dioxa-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 Cc1c2ccc3c1nnn3CCCOCCOc1cc(F)c(c(F)c1)C(=O)N1CCc3ccc(cc3C1)C2CC(=O)O.
What is the InChIKey of 2-(20,32-difluoro-34-methyl-22-oxo-14,17-dioxa-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 WMJWYGVXNOVNHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F2N4O5/c1-18-23-5-6-27-30(18)34-35-37(27)8-2-10-41-11-12-42-22-14-25(32)29(26(33)15-22)31(40)36-9-7-19-3-4-20(13-21(19)17-36)24(23)16-28(38)39/h3-6,13-15,24H,2,7-12,16-17H2,1H3,(H,38,39).
What are the key properties of 2-(20,32-difluoro-34-methyl-22-oxo-14,17-dioxa-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-(20,32-difluoro-34-methyl-22-oxo-14,17-dioxa-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 576.60 g/mol, XLogP of 4.62, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(20,32-difluoro-34-methyl-22-oxo-14,17-dioxa-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 170317105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).