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

C18H21N7O3 — CID 155114608

IUPAC(11R)-4-methoxy-11-methyl-18-(methylamino)-9-oxa-2,12,16,17,20,22-hexazatetracyclo[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)COCc1ccc(OC)c(n1)N2
InChIInChI=1S/C18H21N7O3/c1-10-8-28-9-11-4-5-13(27-3)16(22-11)23-14-6-15(19-2)25-17(24-14)12(7-20-25)18(26)21-10/h4-7,10,19H,8-9H2,1-3H3,(H,21,26)(H,22,23,24)/t10-/m1/s1
InChIKeyDMCVSVKUJIFJTR-SNVBAGLBSA-N
MW383.41 g/mol
LogP1.57
Rot. Bonds2

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

(11R)-4-methoxy-11-methyl-18-(methylamino)-9-oxa-2,12,16,17,20,22-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14(21),15,18-heptaen-13-one (PubChem CID 155114608) has the molecular formula C18H21N7O3 and a molecular weight of 383.41 g/mol. Its IUPAC name is (11R)-4-methoxy-11-methyl-18-(methylamino)-9-oxa-2,12,16,17,20,22-hexazatetracyclo[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)-4-methoxy-11-methyl-18-(methylamino)-9-oxa-2,12,16,17,20,22-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14(21),15,18-heptaen-13-one
PubChem CID155114608
Molecular FormulaC18H21N7O3
Molecular Weight383.41 g/mol
Exact Mass383.17
IUPAC Name(11R)-4-methoxy-11-methyl-18-(methylamino)-9-oxa-2,12,16,17,20,22-hexazatetracyclo[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)COCc1ccc(OC)c(n1)N2
InChIInChI=1S/C18H21N7O3/c1-10-8-28-9-11-4-5-13(27-3)16(22-11)23-14-6-15(19-2)25-17(24-14)12(7-20-25)18(26)21-10/h4-7,10,19H,8-9H2,1-3H3,(H,21,26)(H,22,23,24)/t10-/m1/s1
InChIKeyDMCVSVKUJIFJTR-SNVBAGLBSA-N
XLogP1.57
TPSA114.70 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.41
LogP ≤ 51.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (11R)-4-methoxy-11-methyl-18-(methylamino)-9-oxa-2,12,16,17,20,22-hexazatetracyclo[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)-4-methoxy-11-methyl-18-(methylamino)-9-oxa-2,12,16,17,20,22-hexazatetracyclo[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)-4-methoxy-11-methyl-18-(methylamino)-9-oxa-2,12,16,17,20,22-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14(21),15,18-heptaen-13-one (CID 155114608) is (11R)-4-methoxy-11-methyl-18-(methylamino)-9-oxa-2,12,16,17,20,22-hexazatetracyclo[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)-4-methoxy-11-methyl-18-(methylamino)-9-oxa-2,12,16,17,20,22-hexazatetracyclo[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)-4-methoxy-11-methyl-18-(methylamino)-9-oxa-2,12,16,17,20,22-hexazatetracyclo[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)COCc1ccc(OC)c(n1)N2.
What is the InChIKey of (11R)-4-methoxy-11-methyl-18-(methylamino)-9-oxa-2,12,16,17,20,22-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14(21),15,18-heptaen-13-one?
The InChIKey is DMCVSVKUJIFJTR-SNVBAGLBSA-N. The full InChI is InChI=1S/C18H21N7O3/c1-10-8-28-9-11-4-5-13(27-3)16(22-11)23-14-6-15(19-2)25-17(24-14)12(7-20-25)18(26)21-10/h4-7,10,19H,8-9H2,1-3H3,(H,21,26)(H,22,23,24)/t10-/m1/s1.
What are the key properties of (11R)-4-methoxy-11-methyl-18-(methylamino)-9-oxa-2,12,16,17,20,22-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14(21),15,18-heptaen-13-one?
(11R)-4-methoxy-11-methyl-18-(methylamino)-9-oxa-2,12,16,17,20,22-hexazatetracyclo[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 383.41 g/mol, XLogP of 1.57, 2 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (11R)-4-methoxy-11-methyl-18-(methylamino)-9-oxa-2,12,16,17,20,22-hexazatetracyclo[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 155114608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).