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24-(3-aminopyrrolidin-1-yl)-11-fluoro-21-methyl-15-oxa-7,18,21,25,27,28-hexazapentacyclo[24.2.1.02,7.09,14.022,27]nonacosa-1(28),9(14),10,12,22,24,26(29)-heptaene-8,19-dione

C27H33FN8O3 — CID 154969668

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC24-(3-aminopyrrolidin-1-yl)-11-fluoro-21-methyl-15-oxa-7,18,21,25,27,28-hexazapentacyclo[24.2.1.02,7.09,14.022,27]nonacosa-1(28),9(14),10,12,22,24,26(29)-heptaene-8,19-dione
SMILESCN1CC(=O)NCCOc2ccc(F)cc2C(=O)N2CCCCC2c2cc3nc(N4CCC(N)C4)cc1n3n2
InChIInChI=1S/C27H33FN8O3/c1-33-16-25(37)30-8-11-39-22-6-5-17(28)12-19(22)27(38)35-9-3-2-4-21(35)20-13-24-31-23(14-26(33)36(24)32-20)34-10-7-18(29)15-34/h5-6,12-14,18,21H,2-4,7-11,15-16,29H2,1H3,(H,30,37)
InChIKeyLRKUSOBZBKUQLA-UHFFFAOYSA-N
MW536.61 g/mol
LogP1.72
Rot. Bonds1

About 24-(3-aminopyrrolidin-1-yl)-11-fluoro-21-methyl-15-oxa-7,18,21,25,27,28-hexazapentacyclo[24.2.1.02,7.09,14.022,27]nonacosa-1(28),9(14),10,12,22,24,26(29)-heptaene-8,19-dione

24-(3-aminopyrrolidin-1-yl)-11-fluoro-21-methyl-15-oxa-7,18,21,25,27,28-hexazapentacyclo[24.2.1.02,7.09,14.022,27]nonacosa-1(28),9(14),10,12,22,24,26(29)-heptaene-8,19-dione (PubChem CID 154969668) has the molecular formula C27H33FN8O3 and a molecular weight of 536.61 g/mol. Its IUPAC name is 24-(3-aminopyrrolidin-1-yl)-11-fluoro-21-methyl-15-oxa-7,18,21,25,27,28-hexazapentacyclo[24.2.1.02,7.09,14.022,27]nonacosa-1(28),9(14),10,12,22,24,26(29)-heptaene-8,19-dione.

Molecular Properties

Compound Name24-(3-aminopyrrolidin-1-yl)-11-fluoro-21-methyl-15-oxa-7,18,21,25,27,28-hexazapentacyclo[24.2.1.02,7.09,14.022,27]nonacosa-1(28),9(14),10,12,22,24,26(29)-heptaene-8,19-dione
PubChem CID154969668
Molecular FormulaC27H33FN8O3
Molecular Weight536.61 g/mol
Exact Mass536.27
IUPAC Name24-(3-aminopyrrolidin-1-yl)-11-fluoro-21-methyl-15-oxa-7,18,21,25,27,28-hexazapentacyclo[24.2.1.02,7.09,14.022,27]nonacosa-1(28),9(14),10,12,22,24,26(29)-heptaene-8,19-dione
SMILESCN1CC(=O)NCCOc2ccc(F)cc2C(=O)N2CCCCC2c2cc3nc(N4CCC(N)C4)cc1n3n2
InChIInChI=1S/C27H33FN8O3/c1-33-16-25(37)30-8-11-39-22-6-5-17(28)12-19(22)27(38)35-9-3-2-4-21(35)20-13-24-31-23(14-26(33)36(24)32-20)34-10-7-18(29)15-34/h5-6,12-14,18,21H,2-4,7-11,15-16,29H2,1H3,(H,30,37)
InChIKeyLRKUSOBZBKUQLA-UHFFFAOYSA-N
XLogP1.72
TPSA121.33 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.61
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 24-(3-aminopyrrolidin-1-yl)-11-fluoro-21-methyl-15-oxa-7,18,21,25,27,28-hexazapentacyclo[24.2.1.02,7.09,14.022,27]nonacosa-1(28),9(14),10,12,22,24,26(29)-heptaene-8,19-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 24-(3-aminopyrrolidin-1-yl)-11-fluoro-21-methyl-15-oxa-7,18,21,25,27,28-hexazapentacyclo[24.2.1.02,7.09,14.022,27]nonacosa-1(28),9(14),10,12,22,24,26(29)-heptaene-8,19-dione?
The IUPAC name of 24-(3-aminopyrrolidin-1-yl)-11-fluoro-21-methyl-15-oxa-7,18,21,25,27,28-hexazapentacyclo[24.2.1.02,7.09,14.022,27]nonacosa-1(28),9(14),10,12,22,24,26(29)-heptaene-8,19-dione (CID 154969668) is 24-(3-aminopyrrolidin-1-yl)-11-fluoro-21-methyl-15-oxa-7,18,21,25,27,28-hexazapentacyclo[24.2.1.02,7.09,14.022,27]nonacosa-1(28),9(14),10,12,22,24,26(29)-heptaene-8,19-dione.
What is the SMILES notation for 24-(3-aminopyrrolidin-1-yl)-11-fluoro-21-methyl-15-oxa-7,18,21,25,27,28-hexazapentacyclo[24.2.1.02,7.09,14.022,27]nonacosa-1(28),9(14),10,12,22,24,26(29)-heptaene-8,19-dione?
The canonical SMILES for 24-(3-aminopyrrolidin-1-yl)-11-fluoro-21-methyl-15-oxa-7,18,21,25,27,28-hexazapentacyclo[24.2.1.02,7.09,14.022,27]nonacosa-1(28),9(14),10,12,22,24,26(29)-heptaene-8,19-dione is CN1CC(=O)NCCOc2ccc(F)cc2C(=O)N2CCCCC2c2cc3nc(N4CCC(N)C4)cc1n3n2.
What is the InChIKey of 24-(3-aminopyrrolidin-1-yl)-11-fluoro-21-methyl-15-oxa-7,18,21,25,27,28-hexazapentacyclo[24.2.1.02,7.09,14.022,27]nonacosa-1(28),9(14),10,12,22,24,26(29)-heptaene-8,19-dione?
The InChIKey is LRKUSOBZBKUQLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33FN8O3/c1-33-16-25(37)30-8-11-39-22-6-5-17(28)12-19(22)27(38)35-9-3-2-4-21(35)20-13-24-31-23(14-26(33)36(24)32-20)34-10-7-18(29)15-34/h5-6,12-14,18,21H,2-4,7-11,15-16,29H2,1H3,(H,30,37).
What are the key properties of 24-(3-aminopyrrolidin-1-yl)-11-fluoro-21-methyl-15-oxa-7,18,21,25,27,28-hexazapentacyclo[24.2.1.02,7.09,14.022,27]nonacosa-1(28),9(14),10,12,22,24,26(29)-heptaene-8,19-dione?
24-(3-aminopyrrolidin-1-yl)-11-fluoro-21-methyl-15-oxa-7,18,21,25,27,28-hexazapentacyclo[24.2.1.02,7.09,14.022,27]nonacosa-1(28),9(14),10,12,22,24,26(29)-heptaene-8,19-dione has a molecular weight of 536.61 g/mol, XLogP of 1.72, 1 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 24-(3-aminopyrrolidin-1-yl)-11-fluoro-21-methyl-15-oxa-7,18,21,25,27,28-hexazapentacyclo[24.2.1.02,7.09,14.022,27]nonacosa-1(28),9(14),10,12,22,24,26(29)-heptaene-8,19-dione is sourced from PubChem (CID 154969668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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