(14R)-11,11-dideuterio-7,14-dimethyl-21-(methylamino)-12-oxa-2,5,6,7,15,19,23,24-octazapentacyclo[15.5.2.13,10.04,8.020,24]pentacosa-1(23),3,5,8,10(25),17,19,21-octaen-16-one

C19H21N9O2 — CID 176808058

IUPAC(14R)-11,11-dideuterio-7,14-dimethyl-21-(methylamino)-12-oxa-2,5,6,7,15,19,23,24-octazapentacyclo[15.5.2.13,10.04,8.020,24]pentacosa-1(23),3,5,8,10(25),17,19,21-octaen-16-one
SMILES[2H]C1([2H])OC[C@@H](C)NC(=O)c2cnc3c(NC)cc(nn23)Nc2cc1cc1c2nnn1C
InChIInChI=1S/C19H21N9O2/c1-10-8-30-9-11-4-12(17-14(5-11)27(3)26-24-17)23-16-6-13(20-2)18-21-7-15(19(29)22-10)28(18)25-16/h4-7,10,20H,8-9H2,1-3H3,(H,22,29)(H,23,25)/t10-/m1/s1/i9D2
InChIKeyDIABQBQBKJCPFW-XQAYAABFSA-N
MW409.45 g/mol
LogP1.44
Rot. Bonds1

About (14R)-11,11-dideuterio-7,14-dimethyl-21-(methylamino)-12-oxa-2,5,6,7,15,19,23,24-octazapentacyclo[15.5.2.13,10.04,8.020,24]pentacosa-1(23),3,5,8,10(25),17,19,21-octaen-16-one

(14R)-11,11-dideuterio-7,14-dimethyl-21-(methylamino)-12-oxa-2,5,6,7,15,19,23,24-octazapentacyclo[15.5.2.13,10.04,8.020,24]pentacosa-1(23),3,5,8,10(25),17,19,21-octaen-16-one (PubChem CID 176808058) has the molecular formula C19H21N9O2 and a molecular weight of 409.45 g/mol. Its IUPAC name is (14R)-11,11-dideuterio-7,14-dimethyl-21-(methylamino)-12-oxa-2,5,6,7,15,19,23,24-octazapentacyclo[15.5.2.13,10.04,8.020,24]pentacosa-1(23),3,5,8,10(25),17,19,21-octaen-16-one.

Molecular Properties

Compound Name(14R)-11,11-dideuterio-7,14-dimethyl-21-(methylamino)-12-oxa-2,5,6,7,15,19,23,24-octazapentacyclo[15.5.2.13,10.04,8.020,24]pentacosa-1(23),3,5,8,10(25),17,19,21-octaen-16-one
PubChem CID176808058
Molecular FormulaC19H21N9O2
Molecular Weight409.45 g/mol
Exact Mass409.19
IUPAC Name(14R)-11,11-dideuterio-7,14-dimethyl-21-(methylamino)-12-oxa-2,5,6,7,15,19,23,24-octazapentacyclo[15.5.2.13,10.04,8.020,24]pentacosa-1(23),3,5,8,10(25),17,19,21-octaen-16-one
SMILES[2H]C1([2H])OC[C@@H](C)NC(=O)c2cnc3c(NC)cc(nn23)Nc2cc1cc1c2nnn1C
InChIInChI=1S/C19H21N9O2/c1-10-8-30-9-11-4-12(17-14(5-11)27(3)26-24-17)23-16-6-13(20-2)18-21-7-15(19(29)22-10)28(18)25-16/h4-7,10,20H,8-9H2,1-3H3,(H,22,29)(H,23,25)/t10-/m1/s1/i9D2
InChIKeyDIABQBQBKJCPFW-XQAYAABFSA-N
XLogP1.44
TPSA123.29 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.45
LogP ≤ 51.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_6_tetrazine(18)', 'substructure': 'N/A'}

Analyze (14R)-11,11-dideuterio-7,14-dimethyl-21-(methylamino)-12-oxa-2,5,6,7,15,19,23,24-octazapentacyclo[15.5.2.13,10.04,8.020,24]pentacosa-1(23),3,5,8,10(25),17,19,21-octaen-16-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (14R)-11,11-dideuterio-7,14-dimethyl-21-(methylamino)-12-oxa-2,5,6,7,15,19,23,24-octazapentacyclo[15.5.2.13,10.04,8.020,24]pentacosa-1(23),3,5,8,10(25),17,19,21-octaen-16-one?
The IUPAC name of (14R)-11,11-dideuterio-7,14-dimethyl-21-(methylamino)-12-oxa-2,5,6,7,15,19,23,24-octazapentacyclo[15.5.2.13,10.04,8.020,24]pentacosa-1(23),3,5,8,10(25),17,19,21-octaen-16-one (CID 176808058) is (14R)-11,11-dideuterio-7,14-dimethyl-21-(methylamino)-12-oxa-2,5,6,7,15,19,23,24-octazapentacyclo[15.5.2.13,10.04,8.020,24]pentacosa-1(23),3,5,8,10(25),17,19,21-octaen-16-one.
What is the SMILES notation for (14R)-11,11-dideuterio-7,14-dimethyl-21-(methylamino)-12-oxa-2,5,6,7,15,19,23,24-octazapentacyclo[15.5.2.13,10.04,8.020,24]pentacosa-1(23),3,5,8,10(25),17,19,21-octaen-16-one?
The canonical SMILES for (14R)-11,11-dideuterio-7,14-dimethyl-21-(methylamino)-12-oxa-2,5,6,7,15,19,23,24-octazapentacyclo[15.5.2.13,10.04,8.020,24]pentacosa-1(23),3,5,8,10(25),17,19,21-octaen-16-one is [2H]C1([2H])OC[C@@H](C)NC(=O)c2cnc3c(NC)cc(nn23)Nc2cc1cc1c2nnn1C.
What is the InChIKey of (14R)-11,11-dideuterio-7,14-dimethyl-21-(methylamino)-12-oxa-2,5,6,7,15,19,23,24-octazapentacyclo[15.5.2.13,10.04,8.020,24]pentacosa-1(23),3,5,8,10(25),17,19,21-octaen-16-one?
The InChIKey is DIABQBQBKJCPFW-XQAYAABFSA-N. The full InChI is InChI=1S/C19H21N9O2/c1-10-8-30-9-11-4-12(17-14(5-11)27(3)26-24-17)23-16-6-13(20-2)18-21-7-15(19(29)22-10)28(18)25-16/h4-7,10,20H,8-9H2,1-3H3,(H,22,29)(H,23,25)/t10-/m1/s1/i9D2.
What are the key properties of (14R)-11,11-dideuterio-7,14-dimethyl-21-(methylamino)-12-oxa-2,5,6,7,15,19,23,24-octazapentacyclo[15.5.2.13,10.04,8.020,24]pentacosa-1(23),3,5,8,10(25),17,19,21-octaen-16-one?
(14R)-11,11-dideuterio-7,14-dimethyl-21-(methylamino)-12-oxa-2,5,6,7,15,19,23,24-octazapentacyclo[15.5.2.13,10.04,8.020,24]pentacosa-1(23),3,5,8,10(25),17,19,21-octaen-16-one has a molecular weight of 409.45 g/mol, XLogP of 1.44, 1 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (14R)-11,11-dideuterio-7,14-dimethyl-21-(methylamino)-12-oxa-2,5,6,7,15,19,23,24-octazapentacyclo[15.5.2.13,10.04,8.020,24]pentacosa-1(23),3,5,8,10(25),17,19,21-octaen-16-one is sourced from PubChem (CID 176808058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).