12-fluoro-4-methoxy-21-(methylamino)-9-oxa-2,15,17,19,23-pentazapentacyclo[15.5.2.13,7.010,14.020,24]pentacosa-1(23),3,5,7(25),18,20(24),21-heptaen-16-one

C21H23FN6O3 — CID 177331667

IUPAC12-fluoro-4-methoxy-21-(methylamino)-9-oxa-2,15,17,19,23-pentazapentacyclo[15.5.2.13,7.010,14.020,24]pentacosa-1(23),3,5,7(25),18,20(24),21-heptaen-16-one
SMILESCNc1cc2nc3c1ncn3C(=O)NC1CC(F)CC1OCc1ccc(OC)c(c1)N2
InChIInChI=1S/C21H23FN6O3/c1-23-15-8-18-25-13-5-11(3-4-16(13)30-2)9-31-17-7-12(22)6-14(17)26-21(29)28-10-24-19(15)20(28)27-18/h3-5,8,10,12,14,17H,6-7,9H2,1-2H3,(H,26,29)(H2,23,25,27)
InChIKeyMENQQSCEPOFDJL-UHFFFAOYSA-N
MW426.45 g/mol
LogP3.18
Rot. Bonds2

About 12-fluoro-4-methoxy-21-(methylamino)-9-oxa-2,15,17,19,23-pentazapentacyclo[15.5.2.13,7.010,14.020,24]pentacosa-1(23),3,5,7(25),18,20(24),21-heptaen-16-one

12-fluoro-4-methoxy-21-(methylamino)-9-oxa-2,15,17,19,23-pentazapentacyclo[15.5.2.13,7.010,14.020,24]pentacosa-1(23),3,5,7(25),18,20(24),21-heptaen-16-one (PubChem CID 177331667) has the molecular formula C21H23FN6O3 and a molecular weight of 426.45 g/mol. Its IUPAC name is 12-fluoro-4-methoxy-21-(methylamino)-9-oxa-2,15,17,19,23-pentazapentacyclo[15.5.2.13,7.010,14.020,24]pentacosa-1(23),3,5,7(25),18,20(24),21-heptaen-16-one.

Molecular Properties

Compound Name12-fluoro-4-methoxy-21-(methylamino)-9-oxa-2,15,17,19,23-pentazapentacyclo[15.5.2.13,7.010,14.020,24]pentacosa-1(23),3,5,7(25),18,20(24),21-heptaen-16-one
PubChem CID177331667
Molecular FormulaC21H23FN6O3
Molecular Weight426.45 g/mol
Exact Mass426.18
IUPAC Name12-fluoro-4-methoxy-21-(methylamino)-9-oxa-2,15,17,19,23-pentazapentacyclo[15.5.2.13,7.010,14.020,24]pentacosa-1(23),3,5,7(25),18,20(24),21-heptaen-16-one
SMILESCNc1cc2nc3c1ncn3C(=O)NC1CC(F)CC1OCc1ccc(OC)c(c1)N2
InChIInChI=1S/C21H23FN6O3/c1-23-15-8-18-25-13-5-11(3-4-16(13)30-2)9-31-17-7-12(22)6-14(17)26-21(29)28-10-24-19(15)20(28)27-18/h3-5,8,10,12,14,17H,6-7,9H2,1-2H3,(H,26,29)(H2,23,25,27)
InChIKeyMENQQSCEPOFDJL-UHFFFAOYSA-N
XLogP3.18
TPSA102.33 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.45
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 12-fluoro-4-methoxy-21-(methylamino)-9-oxa-2,15,17,19,23-pentazapentacyclo[15.5.2.13,7.010,14.020,24]pentacosa-1(23),3,5,7(25),18,20(24),21-heptaen-16-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-fluoro-4-methoxy-21-(methylamino)-9-oxa-2,15,17,19,23-pentazapentacyclo[15.5.2.13,7.010,14.020,24]pentacosa-1(23),3,5,7(25),18,20(24),21-heptaen-16-one?
The IUPAC name of 12-fluoro-4-methoxy-21-(methylamino)-9-oxa-2,15,17,19,23-pentazapentacyclo[15.5.2.13,7.010,14.020,24]pentacosa-1(23),3,5,7(25),18,20(24),21-heptaen-16-one (CID 177331667) is 12-fluoro-4-methoxy-21-(methylamino)-9-oxa-2,15,17,19,23-pentazapentacyclo[15.5.2.13,7.010,14.020,24]pentacosa-1(23),3,5,7(25),18,20(24),21-heptaen-16-one.
What is the SMILES notation for 12-fluoro-4-methoxy-21-(methylamino)-9-oxa-2,15,17,19,23-pentazapentacyclo[15.5.2.13,7.010,14.020,24]pentacosa-1(23),3,5,7(25),18,20(24),21-heptaen-16-one?
The canonical SMILES for 12-fluoro-4-methoxy-21-(methylamino)-9-oxa-2,15,17,19,23-pentazapentacyclo[15.5.2.13,7.010,14.020,24]pentacosa-1(23),3,5,7(25),18,20(24),21-heptaen-16-one is CNc1cc2nc3c1ncn3C(=O)NC1CC(F)CC1OCc1ccc(OC)c(c1)N2.
What is the InChIKey of 12-fluoro-4-methoxy-21-(methylamino)-9-oxa-2,15,17,19,23-pentazapentacyclo[15.5.2.13,7.010,14.020,24]pentacosa-1(23),3,5,7(25),18,20(24),21-heptaen-16-one?
The InChIKey is MENQQSCEPOFDJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN6O3/c1-23-15-8-18-25-13-5-11(3-4-16(13)30-2)9-31-17-7-12(22)6-14(17)26-21(29)28-10-24-19(15)20(28)27-18/h3-5,8,10,12,14,17H,6-7,9H2,1-2H3,(H,26,29)(H2,23,25,27).
What are the key properties of 12-fluoro-4-methoxy-21-(methylamino)-9-oxa-2,15,17,19,23-pentazapentacyclo[15.5.2.13,7.010,14.020,24]pentacosa-1(23),3,5,7(25),18,20(24),21-heptaen-16-one?
12-fluoro-4-methoxy-21-(methylamino)-9-oxa-2,15,17,19,23-pentazapentacyclo[15.5.2.13,7.010,14.020,24]pentacosa-1(23),3,5,7(25),18,20(24),21-heptaen-16-one has a molecular weight of 426.45 g/mol, XLogP of 3.18, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 12-fluoro-4-methoxy-21-(methylamino)-9-oxa-2,15,17,19,23-pentazapentacyclo[15.5.2.13,7.010,14.020,24]pentacosa-1(23),3,5,7(25),18,20(24),21-heptaen-16-one is sourced from PubChem (CID 177331667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).