(7S)-10-fluorospiro[5,14-dioxa-2,12,17,21,22,25-hexazapentacyclo[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

C20H19FN6O3 — CID 162506461

IUPAC(7S)-10-fluorospiro[5,14-dioxa-2,12,17,21,22,25-hexazapentacyclo[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]2COCCN2c2ccn3ncc1c3n2
InChIInChI=1S/C20H19FN6O3/c21-12-7-13-15-10-29-6-5-26(15)16-1-4-27-17(24-16)14(9-23-27)18(28)25-20(2-3-20)11-30-19(13)22-8-12/h1,4,7-9,15H,2-3,5-6,10-11H2,(H,25,28)/t15-/m1/s1
InChIKeyUMZFBMAHLWQSBF-OAHLLOKOSA-N
MW410.41 g/mol
LogP1.50
Rot. Bonds

About (7S)-10-fluorospiro[5,14-dioxa-2,12,17,21,22,25-hexazapentacyclo[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[5,14-dioxa-2,12,17,21,22,25-hexazapentacyclo[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 162506461) has the molecular formula C20H19FN6O3 and a molecular weight of 410.41 g/mol. Its IUPAC name is (7S)-10-fluorospiro[5,14-dioxa-2,12,17,21,22,25-hexazapentacyclo[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[5,14-dioxa-2,12,17,21,22,25-hexazapentacyclo[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 CID162506461
Molecular FormulaC20H19FN6O3
Molecular Weight410.41 g/mol
Exact Mass410.15
IUPAC Name(7S)-10-fluorospiro[5,14-dioxa-2,12,17,21,22,25-hexazapentacyclo[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]2COCCN2c2ccn3ncc1c3n2
InChIInChI=1S/C20H19FN6O3/c21-12-7-13-15-10-29-6-5-26(15)16-1-4-27-17(24-16)14(9-23-27)18(28)25-20(2-3-20)11-30-19(13)22-8-12/h1,4,7-9,15H,2-3,5-6,10-11H2,(H,25,28)/t15-/m1/s1
InChIKeyUMZFBMAHLWQSBF-OAHLLOKOSA-N
XLogP1.50
TPSA93.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.41
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (7S)-10-fluorospiro[5,14-dioxa-2,12,17,21,22,25-hexazapentacyclo[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[5,14-dioxa-2,12,17,21,22,25-hexazapentacyclo[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[5,14-dioxa-2,12,17,21,22,25-hexazapentacyclo[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 162506461) is (7S)-10-fluorospiro[5,14-dioxa-2,12,17,21,22,25-hexazapentacyclo[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[5,14-dioxa-2,12,17,21,22,25-hexazapentacyclo[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[5,14-dioxa-2,12,17,21,22,25-hexazapentacyclo[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]2COCCN2c2ccn3ncc1c3n2.
What is the InChIKey of (7S)-10-fluorospiro[5,14-dioxa-2,12,17,21,22,25-hexazapentacyclo[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 UMZFBMAHLWQSBF-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H19FN6O3/c21-12-7-13-15-10-29-6-5-26(15)16-1-4-27-17(24-16)14(9-23-27)18(28)25-20(2-3-20)11-30-19(13)22-8-12/h1,4,7-9,15H,2-3,5-6,10-11H2,(H,25,28)/t15-/m1/s1.
What are the key properties of (7S)-10-fluorospiro[5,14-dioxa-2,12,17,21,22,25-hexazapentacyclo[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[5,14-dioxa-2,12,17,21,22,25-hexazapentacyclo[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 410.41 g/mol, XLogP of 1.50, 0 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-10-fluorospiro[5,14-dioxa-2,12,17,21,22,25-hexazapentacyclo[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 162506461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).