21-fluoro-7-methoxy-9,17-dioxa-1,12,13,14,25-pentazapentacyclo[23.2.2.111,14.03,8.018,23]triaconta-3(8),4,6,11(30),12,18(23),19,21-octaen-24-one

C24H26FN5O4 — CID 135109837

IUPAC21-fluoro-7-methoxy-9,17-dioxa-1,12,13,14,25-pentazapentacyclo[23.2.2.111,14.03,8.018,23]triaconta-3(8),4,6,11(30),12,18(23),19,21-octaen-24-one
SMILESCOc1cccc2c1OCc1cn(nn1)CCOc1ccc(F)cc1C(=O)N1CCN(CC1)C2
InChIInChI=1S/C24H26FN5O4/c1-32-22-4-2-3-17-14-28-7-9-29(10-8-28)24(31)20-13-18(25)5-6-21(20)33-12-11-30-15-19(26-27-30)16-34-23(17)22/h2-6,13,15H,7-12,14,16H2,1H3
InChIKeyFYSRZRFWBVZZKW-UHFFFAOYSA-N
MW467.50 g/mol
LogP2.36
Rot. Bonds1

About 21-fluoro-7-methoxy-9,17-dioxa-1,12,13,14,25-pentazapentacyclo[23.2.2.111,14.03,8.018,23]triaconta-3(8),4,6,11(30),12,18(23),19,21-octaen-24-one

21-fluoro-7-methoxy-9,17-dioxa-1,12,13,14,25-pentazapentacyclo[23.2.2.111,14.03,8.018,23]triaconta-3(8),4,6,11(30),12,18(23),19,21-octaen-24-one (PubChem CID 135109837) has the molecular formula C24H26FN5O4 and a molecular weight of 467.50 g/mol. Its IUPAC name is 21-fluoro-7-methoxy-9,17-dioxa-1,12,13,14,25-pentazapentacyclo[23.2.2.111,14.03,8.018,23]triaconta-3(8),4,6,11(30),12,18(23),19,21-octaen-24-one.

Molecular Properties

Compound Name21-fluoro-7-methoxy-9,17-dioxa-1,12,13,14,25-pentazapentacyclo[23.2.2.111,14.03,8.018,23]triaconta-3(8),4,6,11(30),12,18(23),19,21-octaen-24-one
PubChem CID135109837
Molecular FormulaC24H26FN5O4
Molecular Weight467.50 g/mol
Exact Mass467.20
IUPAC Name21-fluoro-7-methoxy-9,17-dioxa-1,12,13,14,25-pentazapentacyclo[23.2.2.111,14.03,8.018,23]triaconta-3(8),4,6,11(30),12,18(23),19,21-octaen-24-one
SMILESCOc1cccc2c1OCc1cn(nn1)CCOc1ccc(F)cc1C(=O)N1CCN(CC1)C2
InChIInChI=1S/C24H26FN5O4/c1-32-22-4-2-3-17-14-28-7-9-29(10-8-28)24(31)20-13-18(25)5-6-21(20)33-12-11-30-15-19(26-27-30)16-34-23(17)22/h2-6,13,15H,7-12,14,16H2,1H3
InChIKeyFYSRZRFWBVZZKW-UHFFFAOYSA-N
XLogP2.36
TPSA81.95 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.50
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 21-fluoro-7-methoxy-9,17-dioxa-1,12,13,14,25-pentazapentacyclo[23.2.2.111,14.03,8.018,23]triaconta-3(8),4,6,11(30),12,18(23),19,21-octaen-24-one with MolForge

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Related Compounds

(1S,29R)-7-fluoro-21-methoxy-11,19-dioxa-3,14,15,16,27-pentazahexacyclo[25.4.1.114,17.02,29.05,10.020,25]tritriaconta-5(10),6,8,15,17(33),20(25),21,23-octaen-4-one
CID 135105904
(6S,7S)-15,27-dimethoxy-17,25-dioxa-3,9,20,21,22-pentazahexacyclo[24.2.2.16,9.119,22.03,7.011,16]dotriaconta-1(28),11(16),12,14,19(31),20,26,29-octaen-2-one
CID 135110989
11-methoxy-13-oxa-5,16,17,18,23-pentazapentacyclo[21.2.2.11,5.115,18.07,12]nonacosa-7(12),8,10,15(28),16-pentaen-22-one
CID 135106527
5-methoxy-19-methyl-3,23-dioxa-11,15,26,27,28-pentazatetracyclo[24.2.1.04,9.017,22]nonacosa-1(29),4(9),5,7,17(22),18,20,27-octaene-10,16-dione
CID 135097234
5-methoxy-11,14-dimethyl-3,22-dioxa-11,14,17,26,27,28-hexazatetracyclo[24.2.1.04,9.016,21]nonacosa-1(29),4(9),5,7,16(21),17,19,27-octaen-15-one
CID 135110567
5-fluoro-9-oxa-1,12,13,14,19-pentazatetracyclo[18.2.1.112,15.03,8]tetracosa-3(8),4,6,13,15(24)-pentaene-2,18-dione
CID 135092641
(1S,30R)-22-methoxy-11,20-dioxa-3,6,15,16,17,28-hexazahexacyclo[26.4.1.115,18.02,30.05,10.021,26]tetratriaconta-5(10),6,8,16,18(34),21(26),22,24-octaen-4-one
CID 135102025
5-chloro-23-methyl-9,17-dioxa-1,12,13,14,23-pentazapentacyclo[22.2.2.218,21.112,15.03,8]hentriaconta-3(8),4,6,13,15(31),18,20,29-octaen-2-one
CID 135117389
5-fluoro-9-oxa-1,12,13,14,20-pentazatetracyclo[21.3.1.112,15.03,8]octacosa-3(8),4,6,13,15(28)-pentaene-2,19-dione
CID 135115279
6-methoxy-2-methyl-10-oxa-2,14,15,16,22-pentazatetracyclo[20.2.2.114,17.04,9]heptacosa-4(9),5,7,15,17(27)-pentaene-3,21-dione
CID 135115148
13-methyl-9-oxa-1,4,5,6,17,22-hexazatetracyclo[22.3.1.13,6.010,15]nonacosa-3(29),4,10(15),11,13,24,26-heptaene-16,23,28-trione
CID 135098286
9-oxa-1,12,13,14,19-pentazatetracyclo[17.2.2.14,8.112,15]pentacosa-4(25),5,7,13,15(24)-pentaene-2,18-dione
CID 135092004

Frequently Asked Questions

What is the IUPAC name of 21-fluoro-7-methoxy-9,17-dioxa-1,12,13,14,25-pentazapentacyclo[23.2.2.111,14.03,8.018,23]triaconta-3(8),4,6,11(30),12,18(23),19,21-octaen-24-one?
The IUPAC name of 21-fluoro-7-methoxy-9,17-dioxa-1,12,13,14,25-pentazapentacyclo[23.2.2.111,14.03,8.018,23]triaconta-3(8),4,6,11(30),12,18(23),19,21-octaen-24-one (CID 135109837) is 21-fluoro-7-methoxy-9,17-dioxa-1,12,13,14,25-pentazapentacyclo[23.2.2.111,14.03,8.018,23]triaconta-3(8),4,6,11(30),12,18(23),19,21-octaen-24-one.
What is the SMILES notation for 21-fluoro-7-methoxy-9,17-dioxa-1,12,13,14,25-pentazapentacyclo[23.2.2.111,14.03,8.018,23]triaconta-3(8),4,6,11(30),12,18(23),19,21-octaen-24-one?
The canonical SMILES for 21-fluoro-7-methoxy-9,17-dioxa-1,12,13,14,25-pentazapentacyclo[23.2.2.111,14.03,8.018,23]triaconta-3(8),4,6,11(30),12,18(23),19,21-octaen-24-one is COc1cccc2c1OCc1cn(nn1)CCOc1ccc(F)cc1C(=O)N1CCN(CC1)C2.
What is the InChIKey of 21-fluoro-7-methoxy-9,17-dioxa-1,12,13,14,25-pentazapentacyclo[23.2.2.111,14.03,8.018,23]triaconta-3(8),4,6,11(30),12,18(23),19,21-octaen-24-one?
The InChIKey is FYSRZRFWBVZZKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN5O4/c1-32-22-4-2-3-17-14-28-7-9-29(10-8-28)24(31)20-13-18(25)5-6-21(20)33-12-11-30-15-19(26-27-30)16-34-23(17)22/h2-6,13,15H,7-12,14,16H2,1H3.
What are the key properties of 21-fluoro-7-methoxy-9,17-dioxa-1,12,13,14,25-pentazapentacyclo[23.2.2.111,14.03,8.018,23]triaconta-3(8),4,6,11(30),12,18(23),19,21-octaen-24-one?
21-fluoro-7-methoxy-9,17-dioxa-1,12,13,14,25-pentazapentacyclo[23.2.2.111,14.03,8.018,23]triaconta-3(8),4,6,11(30),12,18(23),19,21-octaen-24-one has a molecular weight of 467.50 g/mol, XLogP of 2.36, 1 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 21-fluoro-7-methoxy-9,17-dioxa-1,12,13,14,25-pentazapentacyclo[23.2.2.111,14.03,8.018,23]triaconta-3(8),4,6,11(30),12,18(23),19,21-octaen-24-one is sourced from PubChem (CID 135109837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).