2-(16,18-difluoro-4,28-dimethyl-21,27-dioxa-1,5,7,8-tetrazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10(33),11,13,15(20),16,18-decaen-3-yl)acetic acid

C32H34F2N4O4 — CID 144908002

IUPAC2-(16,18-difluoro-4,28-dimethyl-21,27-dioxa-1,5,7,8-tetrazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10(33),11,13,15(20),16,18-decaen-3-yl)acetic acid
SMILESCc1nc2cc3nn2c(c1CC(=O)O)N1CCC(C)(CC1)OCCCCCOc1cc(F)cc(F)c1-c1cccc-3c1
InChIInChI=1S/C32H34F2N4O4/c1-20-24(18-29(39)40)31-37-11-9-32(2,10-12-37)42-14-5-3-4-13-41-27-17-23(33)16-25(34)30(27)22-8-6-7-21(15-22)26-19-28(35-20)38(31)36-26/h6-8,15-17,19H,3-5,9-14,18H2,1-2H3,(H,39,40)
InChIKeyUIVYDWICBVLZRA-UHFFFAOYSA-N
MW576.64 g/mol
LogP6.22
Rot. Bonds2

About 2-(16,18-difluoro-4,28-dimethyl-21,27-dioxa-1,5,7,8-tetrazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10(33),11,13,15(20),16,18-decaen-3-yl)acetic acid

2-(16,18-difluoro-4,28-dimethyl-21,27-dioxa-1,5,7,8-tetrazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10(33),11,13,15(20),16,18-decaen-3-yl)acetic acid (PubChem CID 144908002) has the molecular formula C32H34F2N4O4 and a molecular weight of 576.64 g/mol. Its IUPAC name is 2-(16,18-difluoro-4,28-dimethyl-21,27-dioxa-1,5,7,8-tetrazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10(33),11,13,15(20),16,18-decaen-3-yl)acetic acid.

Molecular Properties

Compound Name2-(16,18-difluoro-4,28-dimethyl-21,27-dioxa-1,5,7,8-tetrazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10(33),11,13,15(20),16,18-decaen-3-yl)acetic acid
PubChem CID144908002
Molecular FormulaC32H34F2N4O4
Molecular Weight576.64 g/mol
Exact Mass576.25
IUPAC Name2-(16,18-difluoro-4,28-dimethyl-21,27-dioxa-1,5,7,8-tetrazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10(33),11,13,15(20),16,18-decaen-3-yl)acetic acid
SMILESCc1nc2cc3nn2c(c1CC(=O)O)N1CCC(C)(CC1)OCCCCCOc1cc(F)cc(F)c1-c1cccc-3c1
InChIInChI=1S/C32H34F2N4O4/c1-20-24(18-29(39)40)31-37-11-9-32(2,10-12-37)42-14-5-3-4-13-41-27-17-23(33)16-25(34)30(27)22-8-6-7-21(15-22)26-19-28(35-20)38(31)36-26/h6-8,15-17,19H,3-5,9-14,18H2,1-2H3,(H,39,40)
InChIKeyUIVYDWICBVLZRA-UHFFFAOYSA-N
XLogP6.22
TPSA89.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.64
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-(16,18-difluoro-4,28-dimethyl-21,27-dioxa-1,5,7,8-tetrazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10(33),11,13,15(20),16,18-decaen-3-yl)acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(16,18-difluoro-4,28-dimethyl-21,27-dioxa-1,5,7,8-tetrazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10(33),11,13,15(20),16,18-decaen-3-yl)acetic acid?
The IUPAC name of 2-(16,18-difluoro-4,28-dimethyl-21,27-dioxa-1,5,7,8-tetrazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10(33),11,13,15(20),16,18-decaen-3-yl)acetic acid (CID 144908002) is 2-(16,18-difluoro-4,28-dimethyl-21,27-dioxa-1,5,7,8-tetrazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10(33),11,13,15(20),16,18-decaen-3-yl)acetic acid.
What is the SMILES notation for 2-(16,18-difluoro-4,28-dimethyl-21,27-dioxa-1,5,7,8-tetrazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10(33),11,13,15(20),16,18-decaen-3-yl)acetic acid?
The canonical SMILES for 2-(16,18-difluoro-4,28-dimethyl-21,27-dioxa-1,5,7,8-tetrazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10(33),11,13,15(20),16,18-decaen-3-yl)acetic acid is Cc1nc2cc3nn2c(c1CC(=O)O)N1CCC(C)(CC1)OCCCCCOc1cc(F)cc(F)c1-c1cccc-3c1.
What is the InChIKey of 2-(16,18-difluoro-4,28-dimethyl-21,27-dioxa-1,5,7,8-tetrazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10(33),11,13,15(20),16,18-decaen-3-yl)acetic acid?
The InChIKey is UIVYDWICBVLZRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34F2N4O4/c1-20-24(18-29(39)40)31-37-11-9-32(2,10-12-37)42-14-5-3-4-13-41-27-17-23(33)16-25(34)30(27)22-8-6-7-21(15-22)26-19-28(35-20)38(31)36-26/h6-8,15-17,19H,3-5,9-14,18H2,1-2H3,(H,39,40).
What are the key properties of 2-(16,18-difluoro-4,28-dimethyl-21,27-dioxa-1,5,7,8-tetrazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10(33),11,13,15(20),16,18-decaen-3-yl)acetic acid?
2-(16,18-difluoro-4,28-dimethyl-21,27-dioxa-1,5,7,8-tetrazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10(33),11,13,15(20),16,18-decaen-3-yl)acetic acid has a molecular weight of 576.64 g/mol, XLogP of 6.22, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(16,18-difluoro-4,28-dimethyl-21,27-dioxa-1,5,7,8-tetrazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10(33),11,13,15(20),16,18-decaen-3-yl)acetic acid is sourced from PubChem (CID 144908002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).