(11R)-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 155114637

IUPAC(11R)-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
SMILESCNc1cc2nc3c(cnn13)C(=O)N[C@H](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)/t10-/m1/s1
InChIKeyBMWDSXDNVSPPSV-SNVBAGLBSA-N
MW400.41 g/mol
LogP2.31
Rot. Bonds2

About (11R)-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

(11R)-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 155114637) has the molecular formula C19H21FN6O3 and a molecular weight of 400.41 g/mol. Its IUPAC name is (11R)-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 Name(11R)-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 CID155114637
Molecular FormulaC19H21FN6O3
Molecular Weight400.41 g/mol
Exact Mass400.17
IUPAC Name(11R)-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
SMILESCNc1cc2nc3c(cnn13)C(=O)N[C@H](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)/t10-/m1/s1
InChIKeyBMWDSXDNVSPPSV-SNVBAGLBSA-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 (11R)-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 (11R)-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 (11R)-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 155114637) is (11R)-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 (11R)-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 (11R)-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)N[C@H](C)COCc1cc(c(OC)cc1F)N2.
What is the InChIKey of (11R)-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-SNVBAGLBSA-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)/t10-/m1/s1.
What are the key properties of (11R)-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?
(11R)-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 (11R)-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 155114637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).