(2S)-24-(azetidin-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)-heptaen-8-one

C26H32FN7O2 — CID 154969946

IUPAC(2S)-24-(azetidin-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)-heptaen-8-one
SMILESCN1CCNCCOc2ccc(F)cc2C(=O)N2CCCC[C@H]2c2cc3nc(N4CCC4)cc1n3n2
InChIInChI=1S/C26H32FN7O2/c1-31-13-8-28-9-14-36-22-7-6-18(27)15-19(22)26(35)33-12-3-2-5-21(33)20-16-24-29-23(32-10-4-11-32)17-25(31)34(24)30-20/h6-7,15-17,21,28H,2-5,8-14H2,1H3/t21-/m0/s1
InChIKeyPDUPJNVSFYJINX-NRFANRHFSA-N
MW493.59 g/mol
LogP2.86
Rot. Bonds1

About (2S)-24-(azetidin-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)-heptaen-8-one

(2S)-24-(azetidin-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)-heptaen-8-one (PubChem CID 154969946) has the molecular formula C26H32FN7O2 and a molecular weight of 493.59 g/mol. Its IUPAC name is (2S)-24-(azetidin-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)-heptaen-8-one.

Molecular Properties

Compound Name(2S)-24-(azetidin-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)-heptaen-8-one
PubChem CID154969946
Molecular FormulaC26H32FN7O2
Molecular Weight493.59 g/mol
Exact Mass493.26
IUPAC Name(2S)-24-(azetidin-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)-heptaen-8-one
SMILESCN1CCNCCOc2ccc(F)cc2C(=O)N2CCCC[C@H]2c2cc3nc(N4CCC4)cc1n3n2
InChIInChI=1S/C26H32FN7O2/c1-31-13-8-28-9-14-36-22-7-6-18(27)15-19(22)26(35)33-12-3-2-5-21(33)20-16-24-29-23(32-10-4-11-32)17-25(31)34(24)30-20/h6-7,15-17,21,28H,2-5,8-14H2,1H3/t21-/m0/s1
InChIKeyPDUPJNVSFYJINX-NRFANRHFSA-N
XLogP2.86
TPSA78.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.59
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (2S)-24-(azetidin-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)-heptaen-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-24-(azetidin-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)-heptaen-8-one?
The IUPAC name of (2S)-24-(azetidin-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)-heptaen-8-one (CID 154969946) is (2S)-24-(azetidin-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)-heptaen-8-one.
What is the SMILES notation for (2S)-24-(azetidin-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)-heptaen-8-one?
The canonical SMILES for (2S)-24-(azetidin-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)-heptaen-8-one is CN1CCNCCOc2ccc(F)cc2C(=O)N2CCCC[C@H]2c2cc3nc(N4CCC4)cc1n3n2.
What is the InChIKey of (2S)-24-(azetidin-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)-heptaen-8-one?
The InChIKey is PDUPJNVSFYJINX-NRFANRHFSA-N. The full InChI is InChI=1S/C26H32FN7O2/c1-31-13-8-28-9-14-36-22-7-6-18(27)15-19(22)26(35)33-12-3-2-5-21(33)20-16-24-29-23(32-10-4-11-32)17-25(31)34(24)30-20/h6-7,15-17,21,28H,2-5,8-14H2,1H3/t21-/m0/s1.
What are the key properties of (2S)-24-(azetidin-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)-heptaen-8-one?
(2S)-24-(azetidin-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)-heptaen-8-one has a molecular weight of 493.59 g/mol, XLogP of 2.86, 1 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-24-(azetidin-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)-heptaen-8-one is sourced from PubChem (CID 154969946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).