(7S)-10-fluorospiro[14-oxa-2,5,12,17,21,22,25-heptazapentacyclo[17.5.2.02,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaene-16,1'-cyclopropane]-18-one

C20H20FN7O2 — CID 146531007

IUPAC(7S)-10-fluorospiro[14-oxa-2,5,12,17,21,22,25-heptazapentacyclo[17.5.2.02,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaene-16,1'-cyclopropane]-18-one
SMILESO=C1NC2(CC2)COc2ncc(F)cc2[C@H]2CNCCN2c2ccn3ncc1c3n2
InChIInChI=1S/C20H20FN7O2/c21-12-7-13-15-10-22-4-6-27(15)16-1-5-28-17(25-16)14(9-24-28)18(29)26-20(2-3-20)11-30-19(13)23-8-12/h1,5,7-9,15,22H,2-4,6,10-11H2,(H,26,29)/t15-/m1/s1
InChIKeySHRNMJSKKQHLKT-OAHLLOKOSA-N
MW409.43 g/mol
LogP1.07
Rot. Bonds

About (7S)-10-fluorospiro[14-oxa-2,5,12,17,21,22,25-heptazapentacyclo[17.5.2.02,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaene-16,1'-cyclopropane]-18-one

(7S)-10-fluorospiro[14-oxa-2,5,12,17,21,22,25-heptazapentacyclo[17.5.2.02,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaene-16,1'-cyclopropane]-18-one (PubChem CID 146531007) has the molecular formula C20H20FN7O2 and a molecular weight of 409.43 g/mol. Its IUPAC name is (7S)-10-fluorospiro[14-oxa-2,5,12,17,21,22,25-heptazapentacyclo[17.5.2.02,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaene-16,1'-cyclopropane]-18-one.

Molecular Properties

Compound Name(7S)-10-fluorospiro[14-oxa-2,5,12,17,21,22,25-heptazapentacyclo[17.5.2.02,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaene-16,1'-cyclopropane]-18-one
PubChem CID146531007
Molecular FormulaC20H20FN7O2
Molecular Weight409.43 g/mol
Exact Mass409.17
IUPAC Name(7S)-10-fluorospiro[14-oxa-2,5,12,17,21,22,25-heptazapentacyclo[17.5.2.02,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaene-16,1'-cyclopropane]-18-one
SMILESO=C1NC2(CC2)COc2ncc(F)cc2[C@H]2CNCCN2c2ccn3ncc1c3n2
InChIInChI=1S/C20H20FN7O2/c21-12-7-13-15-10-22-4-6-27(15)16-1-5-28-17(25-16)14(9-24-28)18(29)26-20(2-3-20)11-30-19(13)23-8-12/h1,5,7-9,15,22H,2-4,6,10-11H2,(H,26,29)/t15-/m1/s1
InChIKeySHRNMJSKKQHLKT-OAHLLOKOSA-N
XLogP1.07
TPSA96.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.43
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (7S)-10-fluorospiro[14-oxa-2,5,12,17,21,22,25-heptazapentacyclo[17.5.2.02,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaene-16,1'-cyclopropane]-18-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7S)-10-fluorospiro[14-oxa-2,5,12,17,21,22,25-heptazapentacyclo[17.5.2.02,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaene-16,1'-cyclopropane]-18-one?
The IUPAC name of (7S)-10-fluorospiro[14-oxa-2,5,12,17,21,22,25-heptazapentacyclo[17.5.2.02,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaene-16,1'-cyclopropane]-18-one (CID 146531007) is (7S)-10-fluorospiro[14-oxa-2,5,12,17,21,22,25-heptazapentacyclo[17.5.2.02,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaene-16,1'-cyclopropane]-18-one.
What is the SMILES notation for (7S)-10-fluorospiro[14-oxa-2,5,12,17,21,22,25-heptazapentacyclo[17.5.2.02,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaene-16,1'-cyclopropane]-18-one?
The canonical SMILES for (7S)-10-fluorospiro[14-oxa-2,5,12,17,21,22,25-heptazapentacyclo[17.5.2.02,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaene-16,1'-cyclopropane]-18-one is O=C1NC2(CC2)COc2ncc(F)cc2[C@H]2CNCCN2c2ccn3ncc1c3n2.
What is the InChIKey of (7S)-10-fluorospiro[14-oxa-2,5,12,17,21,22,25-heptazapentacyclo[17.5.2.02,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaene-16,1'-cyclopropane]-18-one?
The InChIKey is SHRNMJSKKQHLKT-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H20FN7O2/c21-12-7-13-15-10-22-4-6-27(15)16-1-5-28-17(25-16)14(9-24-28)18(29)26-20(2-3-20)11-30-19(13)23-8-12/h1,5,7-9,15,22H,2-4,6,10-11H2,(H,26,29)/t15-/m1/s1.
What are the key properties of (7S)-10-fluorospiro[14-oxa-2,5,12,17,21,22,25-heptazapentacyclo[17.5.2.02,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaene-16,1'-cyclopropane]-18-one?
(7S)-10-fluorospiro[14-oxa-2,5,12,17,21,22,25-heptazapentacyclo[17.5.2.02,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaene-16,1'-cyclopropane]-18-one has a molecular weight of 409.43 g/mol, XLogP of 1.07, 0 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-10-fluorospiro[14-oxa-2,5,12,17,21,22,25-heptazapentacyclo[17.5.2.02,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaene-16,1'-cyclopropane]-18-one is sourced from PubChem (CID 146531007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).