(4S,6R,7R,15R,20R)-10-fluoro-14-oxa-2,12,21,25,26,29-hexazaheptacyclo[21.5.2.02,7.04,6.08,13.015,20.026,30]triaconta-1(29),8(13),9,11,23(30),24,27-heptaen-22-one

C23H23FN6O2 — CID 156884709

IUPAC(4S,6R,7R,15R,20R)-10-fluoro-14-oxa-2,12,21,25,26,29-hexazaheptacyclo[21.5.2.02,7.04,6.08,13.015,20.026,30]triaconta-1(29),8(13),9,11,23(30),24,27-heptaen-22-one
SMILESO=C1N[C@@H]2CCCC[C@H]2Oc2ncc(F)cc2[C@H]2[C@@H]3C[C@@H]3CN2c2ccn3ncc1c3n2
InChIInChI=1S/C23H23FN6O2/c24-13-8-15-20-14-7-12(14)11-29(20)19-5-6-30-21(28-19)16(10-26-30)22(31)27-17-3-1-2-4-18(17)32-23(15)25-9-13/h5-6,8-10,12,14,17-18,20H,1-4,7,11H2,(H,27,31)/t12-,14-,17-,18-,20-/m1/s1
InChIKeyMGAHFCDQVMWKPX-LQUAMNAYSA-N
MW434.48 g/mol
LogP2.89
Rot. Bonds

About (4S,6R,7R,15R,20R)-10-fluoro-14-oxa-2,12,21,25,26,29-hexazaheptacyclo[21.5.2.02,7.04,6.08,13.015,20.026,30]triaconta-1(29),8(13),9,11,23(30),24,27-heptaen-22-one

(4S,6R,7R,15R,20R)-10-fluoro-14-oxa-2,12,21,25,26,29-hexazaheptacyclo[21.5.2.02,7.04,6.08,13.015,20.026,30]triaconta-1(29),8(13),9,11,23(30),24,27-heptaen-22-one (PubChem CID 156884709) has the molecular formula C23H23FN6O2 and a molecular weight of 434.48 g/mol. Its IUPAC name is (4S,6R,7R,15R,20R)-10-fluoro-14-oxa-2,12,21,25,26,29-hexazaheptacyclo[21.5.2.02,7.04,6.08,13.015,20.026,30]triaconta-1(29),8(13),9,11,23(30),24,27-heptaen-22-one.

Molecular Properties

Compound Name(4S,6R,7R,15R,20R)-10-fluoro-14-oxa-2,12,21,25,26,29-hexazaheptacyclo[21.5.2.02,7.04,6.08,13.015,20.026,30]triaconta-1(29),8(13),9,11,23(30),24,27-heptaen-22-one
PubChem CID156884709
Molecular FormulaC23H23FN6O2
Molecular Weight434.48 g/mol
Exact Mass434.19
IUPAC Name(4S,6R,7R,15R,20R)-10-fluoro-14-oxa-2,12,21,25,26,29-hexazaheptacyclo[21.5.2.02,7.04,6.08,13.015,20.026,30]triaconta-1(29),8(13),9,11,23(30),24,27-heptaen-22-one
SMILESO=C1N[C@@H]2CCCC[C@H]2Oc2ncc(F)cc2[C@H]2[C@@H]3C[C@@H]3CN2c2ccn3ncc1c3n2
InChIInChI=1S/C23H23FN6O2/c24-13-8-15-20-14-7-12(14)11-29(20)19-5-6-30-21(28-19)16(10-26-30)22(31)27-17-3-1-2-4-18(17)32-23(15)25-9-13/h5-6,8-10,12,14,17-18,20H,1-4,7,11H2,(H,27,31)/t12-,14-,17-,18-,20-/m1/s1
InChIKeyMGAHFCDQVMWKPX-LQUAMNAYSA-N
XLogP2.89
TPSA84.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.48
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (4S,6R,7R,15R,20R)-10-fluoro-14-oxa-2,12,21,25,26,29-hexazaheptacyclo[21.5.2.02,7.04,6.08,13.015,20.026,30]triaconta-1(29),8(13),9,11,23(30),24,27-heptaen-22-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,6R,7R,15R,20R)-10-fluoro-14-oxa-2,12,21,25,26,29-hexazaheptacyclo[21.5.2.02,7.04,6.08,13.015,20.026,30]triaconta-1(29),8(13),9,11,23(30),24,27-heptaen-22-one?
The IUPAC name of (4S,6R,7R,15R,20R)-10-fluoro-14-oxa-2,12,21,25,26,29-hexazaheptacyclo[21.5.2.02,7.04,6.08,13.015,20.026,30]triaconta-1(29),8(13),9,11,23(30),24,27-heptaen-22-one (CID 156884709) is (4S,6R,7R,15R,20R)-10-fluoro-14-oxa-2,12,21,25,26,29-hexazaheptacyclo[21.5.2.02,7.04,6.08,13.015,20.026,30]triaconta-1(29),8(13),9,11,23(30),24,27-heptaen-22-one.
What is the SMILES notation for (4S,6R,7R,15R,20R)-10-fluoro-14-oxa-2,12,21,25,26,29-hexazaheptacyclo[21.5.2.02,7.04,6.08,13.015,20.026,30]triaconta-1(29),8(13),9,11,23(30),24,27-heptaen-22-one?
The canonical SMILES for (4S,6R,7R,15R,20R)-10-fluoro-14-oxa-2,12,21,25,26,29-hexazaheptacyclo[21.5.2.02,7.04,6.08,13.015,20.026,30]triaconta-1(29),8(13),9,11,23(30),24,27-heptaen-22-one is O=C1N[C@@H]2CCCC[C@H]2Oc2ncc(F)cc2[C@H]2[C@@H]3C[C@@H]3CN2c2ccn3ncc1c3n2.
What is the InChIKey of (4S,6R,7R,15R,20R)-10-fluoro-14-oxa-2,12,21,25,26,29-hexazaheptacyclo[21.5.2.02,7.04,6.08,13.015,20.026,30]triaconta-1(29),8(13),9,11,23(30),24,27-heptaen-22-one?
The InChIKey is MGAHFCDQVMWKPX-LQUAMNAYSA-N. The full InChI is InChI=1S/C23H23FN6O2/c24-13-8-15-20-14-7-12(14)11-29(20)19-5-6-30-21(28-19)16(10-26-30)22(31)27-17-3-1-2-4-18(17)32-23(15)25-9-13/h5-6,8-10,12,14,17-18,20H,1-4,7,11H2,(H,27,31)/t12-,14-,17-,18-,20-/m1/s1.
What are the key properties of (4S,6R,7R,15R,20R)-10-fluoro-14-oxa-2,12,21,25,26,29-hexazaheptacyclo[21.5.2.02,7.04,6.08,13.015,20.026,30]triaconta-1(29),8(13),9,11,23(30),24,27-heptaen-22-one?
(4S,6R,7R,15R,20R)-10-fluoro-14-oxa-2,12,21,25,26,29-hexazaheptacyclo[21.5.2.02,7.04,6.08,13.015,20.026,30]triaconta-1(29),8(13),9,11,23(30),24,27-heptaen-22-one has a molecular weight of 434.48 g/mol, XLogP of 2.89, 0 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6R,7R,15R,20R)-10-fluoro-14-oxa-2,12,21,25,26,29-hexazaheptacyclo[21.5.2.02,7.04,6.08,13.015,20.026,30]triaconta-1(29),8(13),9,11,23(30),24,27-heptaen-22-one is sourced from PubChem (CID 156884709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).