2-(18-fluoro-32-methyl-20-oxo-15-oxa-8,9,10,21-tetrazahexacyclo[19.5.3.216,19.13,7.06,10.024,28]dotriaconta-1(27),3(32),4,6,8,16,18,24(28),25,30-decaen-2-yl)acetic acid

C30H29FN4O4 — CID 146670091

IUPAC2-(18-fluoro-32-methyl-20-oxo-15-oxa-8,9,10,21-tetrazahexacyclo[19.5.3.216,19.13,7.06,10.024,28]dotriaconta-1(27),3(32),4,6,8,16,18,24(28),25,30-decaen-2-yl)acetic acid
SMILESCc1c2ccc3c1nnn3CCCCOc1ccc(c(F)c1)C(=O)N1CCc3ccc(cc3C1)C2CC(=O)O
InChIInChI=1S/C30H29FN4O4/c1-18-23-8-9-27-29(18)32-33-35(27)11-2-3-13-39-22-6-7-24(26(31)15-22)30(38)34-12-10-19-4-5-20(14-21(19)17-34)25(23)16-28(36)37/h4-9,14-15,25H,2-3,10-13,16-17H2,1H3,(H,36,37)
InChIKeyQNSOOKIUZCLGQU-UHFFFAOYSA-N
MW528.58 g/mol
LogP4.86
Rot. Bonds2

About 2-(18-fluoro-32-methyl-20-oxo-15-oxa-8,9,10,21-tetrazahexacyclo[19.5.3.216,19.13,7.06,10.024,28]dotriaconta-1(27),3(32),4,6,8,16,18,24(28),25,30-decaen-2-yl)acetic acid

2-(18-fluoro-32-methyl-20-oxo-15-oxa-8,9,10,21-tetrazahexacyclo[19.5.3.216,19.13,7.06,10.024,28]dotriaconta-1(27),3(32),4,6,8,16,18,24(28),25,30-decaen-2-yl)acetic acid (PubChem CID 146670091) has the molecular formula C30H29FN4O4 and a molecular weight of 528.58 g/mol. Its IUPAC name is 2-(18-fluoro-32-methyl-20-oxo-15-oxa-8,9,10,21-tetrazahexacyclo[19.5.3.216,19.13,7.06,10.024,28]dotriaconta-1(27),3(32),4,6,8,16,18,24(28),25,30-decaen-2-yl)acetic acid.

Molecular Properties

Compound Name2-(18-fluoro-32-methyl-20-oxo-15-oxa-8,9,10,21-tetrazahexacyclo[19.5.3.216,19.13,7.06,10.024,28]dotriaconta-1(27),3(32),4,6,8,16,18,24(28),25,30-decaen-2-yl)acetic acid
PubChem CID146670091
Molecular FormulaC30H29FN4O4
Molecular Weight528.58 g/mol
Exact Mass528.22
IUPAC Name2-(18-fluoro-32-methyl-20-oxo-15-oxa-8,9,10,21-tetrazahexacyclo[19.5.3.216,19.13,7.06,10.024,28]dotriaconta-1(27),3(32),4,6,8,16,18,24(28),25,30-decaen-2-yl)acetic acid
SMILESCc1c2ccc3c1nnn3CCCCOc1ccc(c(F)c1)C(=O)N1CCc3ccc(cc3C1)C2CC(=O)O
InChIInChI=1S/C30H29FN4O4/c1-18-23-8-9-27-29(18)32-33-35(27)11-2-3-13-39-22-6-7-24(26(31)15-22)30(38)34-12-10-19-4-5-20(14-21(19)17-34)25(23)16-28(36)37/h4-9,14-15,25H,2-3,10-13,16-17H2,1H3,(H,36,37)
InChIKeyQNSOOKIUZCLGQU-UHFFFAOYSA-N
XLogP4.86
TPSA97.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.58
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-(18-fluoro-32-methyl-20-oxo-15-oxa-8,9,10,21-tetrazahexacyclo[19.5.3.216,19.13,7.06,10.024,28]dotriaconta-1(27),3(32),4,6,8,16,18,24(28),25,30-decaen-2-yl)acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(18-fluoro-32-methyl-20-oxo-15-oxa-8,9,10,21-tetrazahexacyclo[19.5.3.216,19.13,7.06,10.024,28]dotriaconta-1(27),3(32),4,6,8,16,18,24(28),25,30-decaen-2-yl)acetic acid?
The IUPAC name of 2-(18-fluoro-32-methyl-20-oxo-15-oxa-8,9,10,21-tetrazahexacyclo[19.5.3.216,19.13,7.06,10.024,28]dotriaconta-1(27),3(32),4,6,8,16,18,24(28),25,30-decaen-2-yl)acetic acid (CID 146670091) is 2-(18-fluoro-32-methyl-20-oxo-15-oxa-8,9,10,21-tetrazahexacyclo[19.5.3.216,19.13,7.06,10.024,28]dotriaconta-1(27),3(32),4,6,8,16,18,24(28),25,30-decaen-2-yl)acetic acid.
What is the SMILES notation for 2-(18-fluoro-32-methyl-20-oxo-15-oxa-8,9,10,21-tetrazahexacyclo[19.5.3.216,19.13,7.06,10.024,28]dotriaconta-1(27),3(32),4,6,8,16,18,24(28),25,30-decaen-2-yl)acetic acid?
The canonical SMILES for 2-(18-fluoro-32-methyl-20-oxo-15-oxa-8,9,10,21-tetrazahexacyclo[19.5.3.216,19.13,7.06,10.024,28]dotriaconta-1(27),3(32),4,6,8,16,18,24(28),25,30-decaen-2-yl)acetic acid is Cc1c2ccc3c1nnn3CCCCOc1ccc(c(F)c1)C(=O)N1CCc3ccc(cc3C1)C2CC(=O)O.
What is the InChIKey of 2-(18-fluoro-32-methyl-20-oxo-15-oxa-8,9,10,21-tetrazahexacyclo[19.5.3.216,19.13,7.06,10.024,28]dotriaconta-1(27),3(32),4,6,8,16,18,24(28),25,30-decaen-2-yl)acetic acid?
The InChIKey is QNSOOKIUZCLGQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29FN4O4/c1-18-23-8-9-27-29(18)32-33-35(27)11-2-3-13-39-22-6-7-24(26(31)15-22)30(38)34-12-10-19-4-5-20(14-21(19)17-34)25(23)16-28(36)37/h4-9,14-15,25H,2-3,10-13,16-17H2,1H3,(H,36,37).
What are the key properties of 2-(18-fluoro-32-methyl-20-oxo-15-oxa-8,9,10,21-tetrazahexacyclo[19.5.3.216,19.13,7.06,10.024,28]dotriaconta-1(27),3(32),4,6,8,16,18,24(28),25,30-decaen-2-yl)acetic acid?
2-(18-fluoro-32-methyl-20-oxo-15-oxa-8,9,10,21-tetrazahexacyclo[19.5.3.216,19.13,7.06,10.024,28]dotriaconta-1(27),3(32),4,6,8,16,18,24(28),25,30-decaen-2-yl)acetic acid has a molecular weight of 528.58 g/mol, XLogP of 4.86, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(18-fluoro-32-methyl-20-oxo-15-oxa-8,9,10,21-tetrazahexacyclo[19.5.3.216,19.13,7.06,10.024,28]dotriaconta-1(27),3(32),4,6,8,16,18,24(28),25,30-decaen-2-yl)acetic acid is sourced from PubChem (CID 146670091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).