(2S)-11-fluoro-24-(3-hydroxyazetidin-1-yl)-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-8,17-dione

C26H30FN7O4 — CID 162650136

IUPAC(2S)-11-fluoro-24-(3-hydroxyazetidin-1-yl)-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-8,17-dione
SMILESCN1CCNC(=O)COc2ccc(F)cc2C(=O)N2CCCC[C@H]2c2cc3nc(N4CC(O)C4)cc1n3n2
InChIInChI=1S/C26H30FN7O4/c1-31-9-7-28-24(36)15-38-21-6-5-16(27)10-18(21)26(37)33-8-3-2-4-20(33)19-11-23-29-22(32-13-17(35)14-32)12-25(31)34(23)30-19/h5-6,10-12,17,20,35H,2-4,7-9,13-15H2,1H3,(H,28,36)/t20-/m0/s1
InChIKeyHGIJILGBDQCWNL-FQEVSTJZSA-N
MW523.57 g/mol
LogP1.36
Rot. Bonds1

About (2S)-11-fluoro-24-(3-hydroxyazetidin-1-yl)-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-8,17-dione

(2S)-11-fluoro-24-(3-hydroxyazetidin-1-yl)-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-8,17-dione (PubChem CID 162650136) has the molecular formula C26H30FN7O4 and a molecular weight of 523.57 g/mol. Its IUPAC name is (2S)-11-fluoro-24-(3-hydroxyazetidin-1-yl)-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-8,17-dione.

Molecular Properties

Compound Name(2S)-11-fluoro-24-(3-hydroxyazetidin-1-yl)-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-8,17-dione
PubChem CID162650136
Molecular FormulaC26H30FN7O4
Molecular Weight523.57 g/mol
Exact Mass523.23
IUPAC Name(2S)-11-fluoro-24-(3-hydroxyazetidin-1-yl)-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-8,17-dione
SMILESCN1CCNC(=O)COc2ccc(F)cc2C(=O)N2CCCC[C@H]2c2cc3nc(N4CC(O)C4)cc1n3n2
InChIInChI=1S/C26H30FN7O4/c1-31-9-7-28-24(36)15-38-21-6-5-16(27)10-18(21)26(37)33-8-3-2-4-20(33)19-11-23-29-22(32-13-17(35)14-32)12-25(31)34(23)30-19/h5-6,10-12,17,20,35H,2-4,7-9,13-15H2,1H3,(H,28,36)/t20-/m0/s1
InChIKeyHGIJILGBDQCWNL-FQEVSTJZSA-N
XLogP1.36
TPSA115.54 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.57
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (2S)-11-fluoro-24-(3-hydroxyazetidin-1-yl)-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-8,17-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-11-fluoro-24-(3-hydroxyazetidin-1-yl)-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-8,17-dione?
The IUPAC name of (2S)-11-fluoro-24-(3-hydroxyazetidin-1-yl)-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-8,17-dione (CID 162650136) is (2S)-11-fluoro-24-(3-hydroxyazetidin-1-yl)-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-8,17-dione.
What is the SMILES notation for (2S)-11-fluoro-24-(3-hydroxyazetidin-1-yl)-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-8,17-dione?
The canonical SMILES for (2S)-11-fluoro-24-(3-hydroxyazetidin-1-yl)-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-8,17-dione is CN1CCNC(=O)COc2ccc(F)cc2C(=O)N2CCCC[C@H]2c2cc3nc(N4CC(O)C4)cc1n3n2.
What is the InChIKey of (2S)-11-fluoro-24-(3-hydroxyazetidin-1-yl)-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-8,17-dione?
The InChIKey is HGIJILGBDQCWNL-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H30FN7O4/c1-31-9-7-28-24(36)15-38-21-6-5-16(27)10-18(21)26(37)33-8-3-2-4-20(33)19-11-23-29-22(32-13-17(35)14-32)12-25(31)34(23)30-19/h5-6,10-12,17,20,35H,2-4,7-9,13-15H2,1H3,(H,28,36)/t20-/m0/s1.
What are the key properties of (2S)-11-fluoro-24-(3-hydroxyazetidin-1-yl)-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-8,17-dione?
(2S)-11-fluoro-24-(3-hydroxyazetidin-1-yl)-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-8,17-dione has a molecular weight of 523.57 g/mol, XLogP of 1.36, 1 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-11-fluoro-24-(3-hydroxyazetidin-1-yl)-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-8,17-dione is sourced from PubChem (CID 162650136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).