(4S,6R,7R)-10-fluorospiro[2,12,17,21,22,25-hexazahexacyclo[17.5.2.02,7.04,6.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaene-16,1'-cyclopropane]-18-one

C22H21FN6O — CID 142589617

IUPAC(4S,6R,7R)-10-fluorospiro[2,12,17,21,22,25-hexazahexacyclo[17.5.2.02,7.04,6.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaene-16,1'-cyclopropane]-18-one
SMILESO=C1NC2(CCc3ncc(F)cc3[C@H]3[C@@H]4C[C@@H]4CN3c3ccn4ncc1c4n3)CC2
InChIInChI=1S/C22H21FN6O/c23-13-8-15-17(24-9-13)1-3-22(4-5-22)27-21(30)16-10-25-29-6-2-18(26-20(16)29)28-11-12-7-14(12)19(15)28/h2,6,8-10,12,14,19H,1,3-5,7,11H2,(H,27,30)/t12-,14-,19-/m1/s1
InChIKeyDHIAGBPAFZLDHX-BBEGDGIKSA-N
MW404.45 g/mol
LogP2.67
Rot. Bonds

About (4S,6R,7R)-10-fluorospiro[2,12,17,21,22,25-hexazahexacyclo[17.5.2.02,7.04,6.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaene-16,1'-cyclopropane]-18-one

(4S,6R,7R)-10-fluorospiro[2,12,17,21,22,25-hexazahexacyclo[17.5.2.02,7.04,6.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaene-16,1'-cyclopropane]-18-one (PubChem CID 142589617) has the molecular formula C22H21FN6O and a molecular weight of 404.45 g/mol. Its IUPAC name is (4S,6R,7R)-10-fluorospiro[2,12,17,21,22,25-hexazahexacyclo[17.5.2.02,7.04,6.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaene-16,1'-cyclopropane]-18-one.

Molecular Properties

Compound Name(4S,6R,7R)-10-fluorospiro[2,12,17,21,22,25-hexazahexacyclo[17.5.2.02,7.04,6.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaene-16,1'-cyclopropane]-18-one
PubChem CID142589617
Molecular FormulaC22H21FN6O
Molecular Weight404.45 g/mol
Exact Mass404.18
IUPAC Name(4S,6R,7R)-10-fluorospiro[2,12,17,21,22,25-hexazahexacyclo[17.5.2.02,7.04,6.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaene-16,1'-cyclopropane]-18-one
SMILESO=C1NC2(CCc3ncc(F)cc3[C@H]3[C@@H]4C[C@@H]4CN3c3ccn4ncc1c4n3)CC2
InChIInChI=1S/C22H21FN6O/c23-13-8-15-17(24-9-13)1-3-22(4-5-22)27-21(30)16-10-25-29-6-2-18(26-20(16)29)28-11-12-7-14(12)19(15)28/h2,6,8-10,12,14,19H,1,3-5,7,11H2,(H,27,30)/t12-,14-,19-/m1/s1
InChIKeyDHIAGBPAFZLDHX-BBEGDGIKSA-N
XLogP2.67
TPSA75.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.45
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (4S,6R,7R)-10-fluorospiro[2,12,17,21,22,25-hexazahexacyclo[17.5.2.02,7.04,6.08,13.022,26]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 (4S,6R,7R)-10-fluorospiro[2,12,17,21,22,25-hexazahexacyclo[17.5.2.02,7.04,6.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaene-16,1'-cyclopropane]-18-one?
The IUPAC name of (4S,6R,7R)-10-fluorospiro[2,12,17,21,22,25-hexazahexacyclo[17.5.2.02,7.04,6.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaene-16,1'-cyclopropane]-18-one (CID 142589617) is (4S,6R,7R)-10-fluorospiro[2,12,17,21,22,25-hexazahexacyclo[17.5.2.02,7.04,6.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaene-16,1'-cyclopropane]-18-one.
What is the SMILES notation for (4S,6R,7R)-10-fluorospiro[2,12,17,21,22,25-hexazahexacyclo[17.5.2.02,7.04,6.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaene-16,1'-cyclopropane]-18-one?
The canonical SMILES for (4S,6R,7R)-10-fluorospiro[2,12,17,21,22,25-hexazahexacyclo[17.5.2.02,7.04,6.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaene-16,1'-cyclopropane]-18-one is O=C1NC2(CCc3ncc(F)cc3[C@H]3[C@@H]4C[C@@H]4CN3c3ccn4ncc1c4n3)CC2.
What is the InChIKey of (4S,6R,7R)-10-fluorospiro[2,12,17,21,22,25-hexazahexacyclo[17.5.2.02,7.04,6.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaene-16,1'-cyclopropane]-18-one?
The InChIKey is DHIAGBPAFZLDHX-BBEGDGIKSA-N. The full InChI is InChI=1S/C22H21FN6O/c23-13-8-15-17(24-9-13)1-3-22(4-5-22)27-21(30)16-10-25-29-6-2-18(26-20(16)29)28-11-12-7-14(12)19(15)28/h2,6,8-10,12,14,19H,1,3-5,7,11H2,(H,27,30)/t12-,14-,19-/m1/s1.
What are the key properties of (4S,6R,7R)-10-fluorospiro[2,12,17,21,22,25-hexazahexacyclo[17.5.2.02,7.04,6.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaene-16,1'-cyclopropane]-18-one?
(4S,6R,7R)-10-fluorospiro[2,12,17,21,22,25-hexazahexacyclo[17.5.2.02,7.04,6.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaene-16,1'-cyclopropane]-18-one has a molecular weight of 404.45 g/mol, XLogP of 2.67, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6R,7R)-10-fluorospiro[2,12,17,21,22,25-hexazahexacyclo[17.5.2.02,7.04,6.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaene-16,1'-cyclopropane]-18-one is sourced from PubChem (CID 142589617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).