6-fluoro-4-methoxy-11-methyl-18-(methylamino)-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14(21),15,18-heptaen-13-one

C19H21FN6O3 — CID 155692157

IUPAC6-fluoro-4-methoxy-11-methyl-18-(methylamino)-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14(21),15,18-heptaen-13-one
SMILESCNc1cc2nc3c(cnn13)C(=O)NC(C)COCc1cc(c(OC)cc1F)N2
InChIInChI=1S/C19H21FN6O3/c1-10-8-29-9-11-4-14(15(28-3)5-13(11)20)24-16-6-17(21-2)26-18(25-16)12(7-22-26)19(27)23-10/h4-7,10,21H,8-9H2,1-3H3,(H,23,27)(H,24,25)
InChIKeyBMWDSXDNVSPPSV-UHFFFAOYSA-N
MW400.41 g/mol
LogP2.31
Rot. Bonds2

About 6-fluoro-4-methoxy-11-methyl-18-(methylamino)-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14(21),15,18-heptaen-13-one

6-fluoro-4-methoxy-11-methyl-18-(methylamino)-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14(21),15,18-heptaen-13-one (PubChem CID 155692157) has the molecular formula C19H21FN6O3 and a molecular weight of 400.41 g/mol. Its IUPAC name is 6-fluoro-4-methoxy-11-methyl-18-(methylamino)-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14(21),15,18-heptaen-13-one.

Molecular Properties

Compound Name6-fluoro-4-methoxy-11-methyl-18-(methylamino)-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14(21),15,18-heptaen-13-one
PubChem CID155692157
Molecular FormulaC19H21FN6O3
Molecular Weight400.41 g/mol
Exact Mass400.17
IUPAC Name6-fluoro-4-methoxy-11-methyl-18-(methylamino)-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14(21),15,18-heptaen-13-one
SMILESCNc1cc2nc3c(cnn13)C(=O)NC(C)COCc1cc(c(OC)cc1F)N2
InChIInChI=1S/C19H21FN6O3/c1-10-8-29-9-11-4-14(15(28-3)5-13(11)20)24-16-6-17(21-2)26-18(25-16)12(7-22-26)19(27)23-10/h4-7,10,21H,8-9H2,1-3H3,(H,23,27)(H,24,25)
InChIKeyBMWDSXDNVSPPSV-UHFFFAOYSA-N
XLogP2.31
TPSA101.81 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.41
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 6-fluoro-4-methoxy-11-methyl-18-(methylamino)-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14(21),15,18-heptaen-13-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-4-methoxy-11-methyl-18-(methylamino)-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14(21),15,18-heptaen-13-one?
The IUPAC name of 6-fluoro-4-methoxy-11-methyl-18-(methylamino)-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14(21),15,18-heptaen-13-one (CID 155692157) is 6-fluoro-4-methoxy-11-methyl-18-(methylamino)-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14(21),15,18-heptaen-13-one.
What is the SMILES notation for 6-fluoro-4-methoxy-11-methyl-18-(methylamino)-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14(21),15,18-heptaen-13-one?
The canonical SMILES for 6-fluoro-4-methoxy-11-methyl-18-(methylamino)-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14(21),15,18-heptaen-13-one is CNc1cc2nc3c(cnn13)C(=O)NC(C)COCc1cc(c(OC)cc1F)N2.
What is the InChIKey of 6-fluoro-4-methoxy-11-methyl-18-(methylamino)-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14(21),15,18-heptaen-13-one?
The InChIKey is BMWDSXDNVSPPSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN6O3/c1-10-8-29-9-11-4-14(15(28-3)5-13(11)20)24-16-6-17(21-2)26-18(25-16)12(7-22-26)19(27)23-10/h4-7,10,21H,8-9H2,1-3H3,(H,23,27)(H,24,25).
What are the key properties of 6-fluoro-4-methoxy-11-methyl-18-(methylamino)-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14(21),15,18-heptaen-13-one?
6-fluoro-4-methoxy-11-methyl-18-(methylamino)-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14(21),15,18-heptaen-13-one has a molecular weight of 400.41 g/mol, XLogP of 2.31, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-4-methoxy-11-methyl-18-(methylamino)-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14(21),15,18-heptaen-13-one is sourced from PubChem (CID 155692157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).