(7S)-10-fluorospiro[5,15-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 166451438

IUPAC(7S)-10-fluorospiro[5,15-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)OCc2ncc(F)cc2[C@H]2COCCN2c2ccn3ncc1c3n2
InChIInChI=1S/C20H19FN6O3/c21-12-7-13-15(22-8-12)10-30-20(2-3-20)25-19(28)14-9-23-27-4-1-17(24-18(14)27)26-5-6-29-11-16(13)26/h1,4,7-9,16H,2-3,5-6,10-11H2,(H,25,28)/t16-/m1/s1
InChIKeyQWIHVVXROOETII-MRXNPFEDSA-N
MW410.41 g/mol
LogP1.59
Rot. Bonds

About (7S)-10-fluorospiro[5,15-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[5,15-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 166451438) has the molecular formula C20H19FN6O3 and a molecular weight of 410.41 g/mol. Its IUPAC name is (7S)-10-fluorospiro[5,15-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[5,15-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 CID166451438
Molecular FormulaC20H19FN6O3
Molecular Weight410.41 g/mol
Exact Mass410.15
IUPAC Name(7S)-10-fluorospiro[5,15-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)OCc2ncc(F)cc2[C@H]2COCCN2c2ccn3ncc1c3n2
InChIInChI=1S/C20H19FN6O3/c21-12-7-13-15(22-8-12)10-30-20(2-3-20)25-19(28)14-9-23-27-4-1-17(24-18(14)27)26-5-6-29-11-16(13)26/h1,4,7-9,16H,2-3,5-6,10-11H2,(H,25,28)/t16-/m1/s1
InChIKeyQWIHVVXROOETII-MRXNPFEDSA-N
XLogP1.59
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 ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (7S)-10-fluorospiro[5,15-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[5,15-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[5,15-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 166451438) is (7S)-10-fluorospiro[5,15-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[5,15-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[5,15-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)OCc2ncc(F)cc2[C@H]2COCCN2c2ccn3ncc1c3n2.
What is the InChIKey of (7S)-10-fluorospiro[5,15-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 QWIHVVXROOETII-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H19FN6O3/c21-12-7-13-15(22-8-12)10-30-20(2-3-20)25-19(28)14-9-23-27-4-1-17(24-18(14)27)26-5-6-29-11-16(13)26/h1,4,7-9,16H,2-3,5-6,10-11H2,(H,25,28)/t16-/m1/s1.
What are the key properties of (7S)-10-fluorospiro[5,15-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[5,15-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 1.59, 0 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-10-fluorospiro[5,15-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 166451438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).