(8S)-3-fluoro-7-oxa-10,16,20,24-tetrazapentacyclo[15.5.2.12,6.18,13.020,23]hexacosa-1(23),2,4,6(26),17(24),18,21-heptaene

C21H23FN4O — CID 163559153

IUPAC(8S)-3-fluoro-7-oxa-10,16,20,24-tetrazapentacyclo[15.5.2.12,6.18,13.020,23]hexacosa-1(23),2,4,6(26),17(24),18,21-heptaene
SMILESFc1ccc2cc1-c1ccn3ccc(nc13)NCCC1CCNC[C@H](C1)O2
InChIInChI=1S/C21H23FN4O/c22-19-2-1-15-12-18(19)17-5-9-26-10-6-20(25-21(17)26)24-8-4-14-3-7-23-13-16(11-14)27-15/h1-2,5-6,9-10,12,14,16,23H,3-4,7-8,11,13H2,(H,24,25)/t14?,16-/m0/s1
InChIKeyFPRURFOWKHLGES-WMCAAGNKSA-N
MW366.44 g/mol
LogP3.70
Rot. Bonds

About (8S)-3-fluoro-7-oxa-10,16,20,24-tetrazapentacyclo[15.5.2.12,6.18,13.020,23]hexacosa-1(23),2,4,6(26),17(24),18,21-heptaene

(8S)-3-fluoro-7-oxa-10,16,20,24-tetrazapentacyclo[15.5.2.12,6.18,13.020,23]hexacosa-1(23),2,4,6(26),17(24),18,21-heptaene (PubChem CID 163559153) has the molecular formula C21H23FN4O and a molecular weight of 366.44 g/mol. Its IUPAC name is (8S)-3-fluoro-7-oxa-10,16,20,24-tetrazapentacyclo[15.5.2.12,6.18,13.020,23]hexacosa-1(23),2,4,6(26),17(24),18,21-heptaene.

Molecular Properties

Compound Name(8S)-3-fluoro-7-oxa-10,16,20,24-tetrazapentacyclo[15.5.2.12,6.18,13.020,23]hexacosa-1(23),2,4,6(26),17(24),18,21-heptaene
PubChem CID163559153
Molecular FormulaC21H23FN4O
Molecular Weight366.44 g/mol
Exact Mass366.19
IUPAC Name(8S)-3-fluoro-7-oxa-10,16,20,24-tetrazapentacyclo[15.5.2.12,6.18,13.020,23]hexacosa-1(23),2,4,6(26),17(24),18,21-heptaene
SMILESFc1ccc2cc1-c1ccn3ccc(nc13)NCCC1CCNC[C@H](C1)O2
InChIInChI=1S/C21H23FN4O/c22-19-2-1-15-12-18(19)17-5-9-26-10-6-20(25-21(17)26)24-8-4-14-3-7-23-13-16(11-14)27-15/h1-2,5-6,9-10,12,14,16,23H,3-4,7-8,11,13H2,(H,24,25)/t14?,16-/m0/s1
InChIKeyFPRURFOWKHLGES-WMCAAGNKSA-N
XLogP3.70
TPSA50.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (8S)-3-fluoro-7-oxa-10,16,20,24-tetrazapentacyclo[15.5.2.12,6.18,13.020,23]hexacosa-1(23),2,4,6(26),17(24),18,21-heptaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8S)-3-fluoro-7-oxa-10,16,20,24-tetrazapentacyclo[15.5.2.12,6.18,13.020,23]hexacosa-1(23),2,4,6(26),17(24),18,21-heptaene?
The IUPAC name of (8S)-3-fluoro-7-oxa-10,16,20,24-tetrazapentacyclo[15.5.2.12,6.18,13.020,23]hexacosa-1(23),2,4,6(26),17(24),18,21-heptaene (CID 163559153) is (8S)-3-fluoro-7-oxa-10,16,20,24-tetrazapentacyclo[15.5.2.12,6.18,13.020,23]hexacosa-1(23),2,4,6(26),17(24),18,21-heptaene.
What is the SMILES notation for (8S)-3-fluoro-7-oxa-10,16,20,24-tetrazapentacyclo[15.5.2.12,6.18,13.020,23]hexacosa-1(23),2,4,6(26),17(24),18,21-heptaene?
The canonical SMILES for (8S)-3-fluoro-7-oxa-10,16,20,24-tetrazapentacyclo[15.5.2.12,6.18,13.020,23]hexacosa-1(23),2,4,6(26),17(24),18,21-heptaene is Fc1ccc2cc1-c1ccn3ccc(nc13)NCCC1CCNC[C@H](C1)O2.
What is the InChIKey of (8S)-3-fluoro-7-oxa-10,16,20,24-tetrazapentacyclo[15.5.2.12,6.18,13.020,23]hexacosa-1(23),2,4,6(26),17(24),18,21-heptaene?
The InChIKey is FPRURFOWKHLGES-WMCAAGNKSA-N. The full InChI is InChI=1S/C21H23FN4O/c22-19-2-1-15-12-18(19)17-5-9-26-10-6-20(25-21(17)26)24-8-4-14-3-7-23-13-16(11-14)27-15/h1-2,5-6,9-10,12,14,16,23H,3-4,7-8,11,13H2,(H,24,25)/t14?,16-/m0/s1.
What are the key properties of (8S)-3-fluoro-7-oxa-10,16,20,24-tetrazapentacyclo[15.5.2.12,6.18,13.020,23]hexacosa-1(23),2,4,6(26),17(24),18,21-heptaene?
(8S)-3-fluoro-7-oxa-10,16,20,24-tetrazapentacyclo[15.5.2.12,6.18,13.020,23]hexacosa-1(23),2,4,6(26),17(24),18,21-heptaene has a molecular weight of 366.44 g/mol, XLogP of 3.70, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-3-fluoro-7-oxa-10,16,20,24-tetrazapentacyclo[15.5.2.12,6.18,13.020,23]hexacosa-1(23),2,4,6(26),17(24),18,21-heptaene is sourced from PubChem (CID 163559153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).