(4S,6R,7R,15S,20R)-10-fluoro-14-oxa-2,21,25,26,29-pentazaheptacyclo[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

C24H24FN5O2 — CID 156884661

IUPAC(4S,6R,7R,15S,20R)-10-fluoro-14-oxa-2,21,25,26,29-pentazaheptacyclo[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]2Oc2ccc(F)cc2[C@H]2[C@@H]3C[C@@H]3CN2c2ccn3ncc1c3n2
InChIInChI=1S/C24H24FN5O2/c25-14-5-6-19-16(10-14)22-15-9-13(15)12-29(22)21-7-8-30-23(28-21)17(11-26-30)24(31)27-18-3-1-2-4-20(18)32-19/h5-8,10-11,13,15,18,20,22H,1-4,9,12H2,(H,27,31)/t13-,15-,18-,20+,22-/m1/s1
InChIKeyGYQRRJVGYRAVCA-YUHHWPHHSA-N
MW433.49 g/mol
LogP3.50
Rot. Bonds

About (4S,6R,7R,15S,20R)-10-fluoro-14-oxa-2,21,25,26,29-pentazaheptacyclo[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,15S,20R)-10-fluoro-14-oxa-2,21,25,26,29-pentazaheptacyclo[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 156884661) has the molecular formula C24H24FN5O2 and a molecular weight of 433.49 g/mol. Its IUPAC name is (4S,6R,7R,15S,20R)-10-fluoro-14-oxa-2,21,25,26,29-pentazaheptacyclo[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,15S,20R)-10-fluoro-14-oxa-2,21,25,26,29-pentazaheptacyclo[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 CID156884661
Molecular FormulaC24H24FN5O2
Molecular Weight433.49 g/mol
Exact Mass433.19
IUPAC Name(4S,6R,7R,15S,20R)-10-fluoro-14-oxa-2,21,25,26,29-pentazaheptacyclo[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]2Oc2ccc(F)cc2[C@H]2[C@@H]3C[C@@H]3CN2c2ccn3ncc1c3n2
InChIInChI=1S/C24H24FN5O2/c25-14-5-6-19-16(10-14)22-15-9-13(15)12-29(22)21-7-8-30-23(28-21)17(11-26-30)24(31)27-18-3-1-2-4-20(18)32-19/h5-8,10-11,13,15,18,20,22H,1-4,9,12H2,(H,27,31)/t13-,15-,18-,20+,22-/m1/s1
InChIKeyGYQRRJVGYRAVCA-YUHHWPHHSA-N
XLogP3.50
TPSA71.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.49
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (4S,6R,7R,15S,20R)-10-fluoro-14-oxa-2,21,25,26,29-pentazaheptacyclo[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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Related Compounds

(9S)-14-fluoro-10-oxa-3,18,22,23,26-pentazapentacyclo[17.5.2.04,9.011,16.022,25]hexacosa-1(25),11(16),12,14,19(26),20,23-heptaen-2-one
CID 145224611
(4R,6S,7S,15S)-10-fluoro-15-methyl-14-oxa-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-heptaen-18-one
CID 155379699
(6R,14S,18R)-9-fluoro-3,13-dioxa-2,11,19,23,24,27-hexazahexacyclo[19.5.2.02,6.07,12.014,18.024,28]octacosa-1(27),7(12),8,10,21(28),22,25-heptaen-20-one
CID 155449630
(6S,14S,18R)-9-fluoro-3,13-dioxa-2,11,19,23,24,27-hexazahexacyclo[19.5.2.02,6.07,12.014,18.024,28]octacosa-1(27),7(12),8,10,21(28),22,25-heptaen-20-one
CID 155449623
9-fluorospiro[13-oxa-2,16,20,21,24-pentazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaene-15,1'-cyclopropane]-17-one
CID 156884708
(6S,15R)-9-fluoro-15-methyl-3,13-dioxa-2,16,20,21,24-pentazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one
CID 155449385
(6R,14R)-9-fluoro-15-methylidene-16-oxa-2,19,20,24,25,28-hexazahexacyclo[20.5.2.02,6.07,12.014,19.025,29]nonacosa-1(28),7(12),8,10,22(29),23,26-heptaen-21-one
CID 167251916
(6R,14S,19R)-9-fluoro-3,13,17-trioxa-2,11,20,24,25,28-hexazahexacyclo[20.5.2.02,6.07,12.014,19.025,29]nonacosa-1(28),7(12),8,10,22(29),23,26-heptaen-21-one
CID 155449552
(6S,14S,18R)-9-fluoro-16-methyl-3,13-dioxa-2,11,16,19,23,24,27-heptazahexacyclo[19.5.2.02,6.07,12.014,18.024,28]octacosa-1(27),7(12),8,10,21(28),22,25-heptaen-20-one
CID 155449396
(3R,12R)-6-fluoro-3,12-dimethyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one
CID 136953043
(6S,14S,19R)-9-fluoro-16-methyl-3,13-dioxa-2,11,16,20,24,25,28-heptazahexacyclo[20.5.2.02,6.07,12.014,19.025,29]nonacosa-1(28),7(12),8,10,22(29),23,26-heptaen-21-one
CID 155449393
16-ethyl-9-fluoro-3,13-dioxa-2,11,16,19,23,24,27-heptazahexacyclo[19.5.2.02,6.07,12.014,18.024,28]octacosa-1(27),7(12),8,10,21(28),22,25-heptaen-20-one
CID 155474329

Frequently Asked Questions

What is the IUPAC name of (4S,6R,7R,15S,20R)-10-fluoro-14-oxa-2,21,25,26,29-pentazaheptacyclo[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,15S,20R)-10-fluoro-14-oxa-2,21,25,26,29-pentazaheptacyclo[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 156884661) is (4S,6R,7R,15S,20R)-10-fluoro-14-oxa-2,21,25,26,29-pentazaheptacyclo[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,15S,20R)-10-fluoro-14-oxa-2,21,25,26,29-pentazaheptacyclo[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,15S,20R)-10-fluoro-14-oxa-2,21,25,26,29-pentazaheptacyclo[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]2Oc2ccc(F)cc2[C@H]2[C@@H]3C[C@@H]3CN2c2ccn3ncc1c3n2.
What is the InChIKey of (4S,6R,7R,15S,20R)-10-fluoro-14-oxa-2,21,25,26,29-pentazaheptacyclo[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 GYQRRJVGYRAVCA-YUHHWPHHSA-N. The full InChI is InChI=1S/C24H24FN5O2/c25-14-5-6-19-16(10-14)22-15-9-13(15)12-29(22)21-7-8-30-23(28-21)17(11-26-30)24(31)27-18-3-1-2-4-20(18)32-19/h5-8,10-11,13,15,18,20,22H,1-4,9,12H2,(H,27,31)/t13-,15-,18-,20+,22-/m1/s1.
What are the key properties of (4S,6R,7R,15S,20R)-10-fluoro-14-oxa-2,21,25,26,29-pentazaheptacyclo[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,15S,20R)-10-fluoro-14-oxa-2,21,25,26,29-pentazaheptacyclo[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 433.49 g/mol, XLogP of 3.50, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6R,7R,15S,20R)-10-fluoro-14-oxa-2,21,25,26,29-pentazaheptacyclo[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 156884661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).