21-fluoro-6-[(2-methylpropan-2-yl)oxycarbonyl]-15-oxo-6,16-diazatetracyclo[17.3.1.05,13.07,12]tricosa-1(23),5(13),7,9,11,19,21-heptaene-17-carboxylic acid

C27H29FN2O5 — CID 123315414

IUPAC21-fluoro-6-[(2-methylpropan-2-yl)oxycarbonyl]-15-oxo-6,16-diazatetracyclo[17.3.1.05,13.07,12]tricosa-1(23),5(13),7,9,11,19,21-heptaene-17-carboxylic acid
SMILESCC(C)(C)OC(=O)n1c2c(c3ccccc31)CC(=O)NC(C(=O)O)Cc1cc(F)cc(c1)CCC2
InChIInChI=1S/C27H29FN2O5/c1-27(2,3)35-26(34)30-22-9-5-4-8-19(22)20-15-24(31)29-21(25(32)33)14-17-11-16(12-18(28)13-17)7-6-10-23(20)30/h4-5,8-9,11-13,21H,6-7,10,14-15H2,1-3H3,(H,29,31)(H,32,33)
InChIKeyQDHSCIYVOZAZCL-UHFFFAOYSA-N
MW480.54 g/mol
LogP4.41
Rot. Bonds1

About 21-fluoro-6-[(2-methylpropan-2-yl)oxycarbonyl]-15-oxo-6,16-diazatetracyclo[17.3.1.05,13.07,12]tricosa-1(23),5(13),7,9,11,19,21-heptaene-17-carboxylic acid

21-fluoro-6-[(2-methylpropan-2-yl)oxycarbonyl]-15-oxo-6,16-diazatetracyclo[17.3.1.05,13.07,12]tricosa-1(23),5(13),7,9,11,19,21-heptaene-17-carboxylic acid (PubChem CID 123315414) has the molecular formula C27H29FN2O5 and a molecular weight of 480.54 g/mol. Its IUPAC name is 21-fluoro-6-[(2-methylpropan-2-yl)oxycarbonyl]-15-oxo-6,16-diazatetracyclo[17.3.1.05,13.07,12]tricosa-1(23),5(13),7,9,11,19,21-heptaene-17-carboxylic acid.

Molecular Properties

Compound Name21-fluoro-6-[(2-methylpropan-2-yl)oxycarbonyl]-15-oxo-6,16-diazatetracyclo[17.3.1.05,13.07,12]tricosa-1(23),5(13),7,9,11,19,21-heptaene-17-carboxylic acid
PubChem CID123315414
Molecular FormulaC27H29FN2O5
Molecular Weight480.54 g/mol
Exact Mass480.21
IUPAC Name21-fluoro-6-[(2-methylpropan-2-yl)oxycarbonyl]-15-oxo-6,16-diazatetracyclo[17.3.1.05,13.07,12]tricosa-1(23),5(13),7,9,11,19,21-heptaene-17-carboxylic acid
SMILESCC(C)(C)OC(=O)n1c2c(c3ccccc31)CC(=O)NC(C(=O)O)Cc1cc(F)cc(c1)CCC2
InChIInChI=1S/C27H29FN2O5/c1-27(2,3)35-26(34)30-22-9-5-4-8-19(22)20-15-24(31)29-21(25(32)33)14-17-11-16(12-18(28)13-17)7-6-10-23(20)30/h4-5,8-9,11-13,21H,6-7,10,14-15H2,1-3H3,(H,29,31)(H,32,33)
InChIKeyQDHSCIYVOZAZCL-UHFFFAOYSA-N
XLogP4.41
TPSA97.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.54
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 21-fluoro-6-[(2-methylpropan-2-yl)oxycarbonyl]-15-oxo-6,16-diazatetracyclo[17.3.1.05,13.07,12]tricosa-1(23),5(13),7,9,11,19,21-heptaene-17-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 21-fluoro-6-[(2-methylpropan-2-yl)oxycarbonyl]-15-oxo-6,16-diazatetracyclo[17.3.1.05,13.07,12]tricosa-1(23),5(13),7,9,11,19,21-heptaene-17-carboxylic acid?
The IUPAC name of 21-fluoro-6-[(2-methylpropan-2-yl)oxycarbonyl]-15-oxo-6,16-diazatetracyclo[17.3.1.05,13.07,12]tricosa-1(23),5(13),7,9,11,19,21-heptaene-17-carboxylic acid (CID 123315414) is 21-fluoro-6-[(2-methylpropan-2-yl)oxycarbonyl]-15-oxo-6,16-diazatetracyclo[17.3.1.05,13.07,12]tricosa-1(23),5(13),7,9,11,19,21-heptaene-17-carboxylic acid.
What is the SMILES notation for 21-fluoro-6-[(2-methylpropan-2-yl)oxycarbonyl]-15-oxo-6,16-diazatetracyclo[17.3.1.05,13.07,12]tricosa-1(23),5(13),7,9,11,19,21-heptaene-17-carboxylic acid?
The canonical SMILES for 21-fluoro-6-[(2-methylpropan-2-yl)oxycarbonyl]-15-oxo-6,16-diazatetracyclo[17.3.1.05,13.07,12]tricosa-1(23),5(13),7,9,11,19,21-heptaene-17-carboxylic acid is CC(C)(C)OC(=O)n1c2c(c3ccccc31)CC(=O)NC(C(=O)O)Cc1cc(F)cc(c1)CCC2.
What is the InChIKey of 21-fluoro-6-[(2-methylpropan-2-yl)oxycarbonyl]-15-oxo-6,16-diazatetracyclo[17.3.1.05,13.07,12]tricosa-1(23),5(13),7,9,11,19,21-heptaene-17-carboxylic acid?
The InChIKey is QDHSCIYVOZAZCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN2O5/c1-27(2,3)35-26(34)30-22-9-5-4-8-19(22)20-15-24(31)29-21(25(32)33)14-17-11-16(12-18(28)13-17)7-6-10-23(20)30/h4-5,8-9,11-13,21H,6-7,10,14-15H2,1-3H3,(H,29,31)(H,32,33).
What are the key properties of 21-fluoro-6-[(2-methylpropan-2-yl)oxycarbonyl]-15-oxo-6,16-diazatetracyclo[17.3.1.05,13.07,12]tricosa-1(23),5(13),7,9,11,19,21-heptaene-17-carboxylic acid?
21-fluoro-6-[(2-methylpropan-2-yl)oxycarbonyl]-15-oxo-6,16-diazatetracyclo[17.3.1.05,13.07,12]tricosa-1(23),5(13),7,9,11,19,21-heptaene-17-carboxylic acid has a molecular weight of 480.54 g/mol, XLogP of 4.41, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 21-fluoro-6-[(2-methylpropan-2-yl)oxycarbonyl]-15-oxo-6,16-diazatetracyclo[17.3.1.05,13.07,12]tricosa-1(23),5(13),7,9,11,19,21-heptaene-17-carboxylic acid is sourced from PubChem (CID 123315414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).