2-(18,30-difluoro-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

C30H28F2N4O4 — CID 146670779

IUPAC2-(18,30-difluoro-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
SMILESCc1c2ccc3c1nnn3CCCCOc1cc(F)c(c(F)c1)C(=O)N1CCc3ccc(cc3C1)C2CC(=O)O
InChIInChI=1S/C30H28F2N4O4/c1-17-22-6-7-26-29(17)33-34-36(26)9-2-3-11-40-21-13-24(31)28(25(32)14-21)30(39)35-10-8-18-4-5-19(12-20(18)16-35)23(22)15-27(37)38/h4-7,12-14,23H,2-3,8-11,15-16H2,1H3,(H,37,38)
InChIKeySMEZQLWCZHNPJY-UHFFFAOYSA-N
MW546.57 g/mol
LogP5.00
Rot. Bonds2

About 2-(18,30-difluoro-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-(18,30-difluoro-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 146670779) has the molecular formula C30H28F2N4O4 and a molecular weight of 546.57 g/mol. Its IUPAC name is 2-(18,30-difluoro-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-(18,30-difluoro-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 CID146670779
Molecular FormulaC30H28F2N4O4
Molecular Weight546.57 g/mol
Exact Mass546.21
IUPAC Name2-(18,30-difluoro-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
SMILESCc1c2ccc3c1nnn3CCCCOc1cc(F)c(c(F)c1)C(=O)N1CCc3ccc(cc3C1)C2CC(=O)O
InChIInChI=1S/C30H28F2N4O4/c1-17-22-6-7-26-29(17)33-34-36(26)9-2-3-11-40-21-13-24(31)28(25(32)14-21)30(39)35-10-8-18-4-5-19(12-20(18)16-35)23(22)15-27(37)38/h4-7,12-14,23H,2-3,8-11,15-16H2,1H3,(H,37,38)
InChIKeySMEZQLWCZHNPJY-UHFFFAOYSA-N
XLogP5.00
TPSA97.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.57
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-(18,30-difluoro-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-(18,30-difluoro-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-(18,30-difluoro-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 146670779) is 2-(18,30-difluoro-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-(18,30-difluoro-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-(18,30-difluoro-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 Cc1c2ccc3c1nnn3CCCCOc1cc(F)c(c(F)c1)C(=O)N1CCc3ccc(cc3C1)C2CC(=O)O.
What is the InChIKey of 2-(18,30-difluoro-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 SMEZQLWCZHNPJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F2N4O4/c1-17-22-6-7-26-29(17)33-34-36(26)9-2-3-11-40-21-13-24(31)28(25(32)14-21)30(39)35-10-8-18-4-5-19(12-20(18)16-35)23(22)15-27(37)38/h4-7,12-14,23H,2-3,8-11,15-16H2,1H3,(H,37,38).
What are the key properties of 2-(18,30-difluoro-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-(18,30-difluoro-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 546.57 g/mol, XLogP of 5.00, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(18,30-difluoro-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 146670779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).