(9R,11E)-12-methyl-3,7,14,23-tetrazapentacyclo[13.6.2.12,5.04,9.018,22]tetracosa-1(21),2(24),4,11,15(23),16,18(22),19-octaen-6-one

C21H20N4O — CID 90058663

IUPAC(9R,11E)-12-methyl-3,7,14,23-tetrazapentacyclo[13.6.2.12,5.04,9.018,22]tetracosa-1(21),2(24),4,11,15(23),16,18(22),19-octaen-6-one
SMILESC/C1=C/C[C@@H]2CNC(=O)c3cc([nH]c32)-c2cccc3ccc(nc23)NC1
InChIInChI=1S/C21H20N4O/c1-12-5-6-14-11-23-21(26)16-9-17(24-20(14)16)15-4-2-3-13-7-8-18(22-10-12)25-19(13)15/h2-5,7-9,14,24H,6,10-11H2,1H3,(H,22,25)(H,23,26)/b12-5-/t14-/m1/s1
InChIKeyOCXHQNSXWKMTQQ-WTKLMOFPSA-N
MW344.42 g/mol
LogP3.82
Rot. Bonds

About (9R,11E)-12-methyl-3,7,14,23-tetrazapentacyclo[13.6.2.12,5.04,9.018,22]tetracosa-1(21),2(24),4,11,15(23),16,18(22),19-octaen-6-one

(9R,11E)-12-methyl-3,7,14,23-tetrazapentacyclo[13.6.2.12,5.04,9.018,22]tetracosa-1(21),2(24),4,11,15(23),16,18(22),19-octaen-6-one (PubChem CID 90058663) has the molecular formula C21H20N4O and a molecular weight of 344.42 g/mol. Its IUPAC name is (9R,11E)-12-methyl-3,7,14,23-tetrazapentacyclo[13.6.2.12,5.04,9.018,22]tetracosa-1(21),2(24),4,11,15(23),16,18(22),19-octaen-6-one.

Molecular Properties

Compound Name(9R,11E)-12-methyl-3,7,14,23-tetrazapentacyclo[13.6.2.12,5.04,9.018,22]tetracosa-1(21),2(24),4,11,15(23),16,18(22),19-octaen-6-one
PubChem CID90058663
Molecular FormulaC21H20N4O
Molecular Weight344.42 g/mol
Exact Mass344.16
IUPAC Name(9R,11E)-12-methyl-3,7,14,23-tetrazapentacyclo[13.6.2.12,5.04,9.018,22]tetracosa-1(21),2(24),4,11,15(23),16,18(22),19-octaen-6-one
SMILESC/C1=C/C[C@@H]2CNC(=O)c3cc([nH]c32)-c2cccc3ccc(nc23)NC1
InChIInChI=1S/C21H20N4O/c1-12-5-6-14-11-23-21(26)16-9-17(24-20(14)16)15-4-2-3-13-7-8-18(22-10-12)25-19(13)15/h2-5,7-9,14,24H,6,10-11H2,1H3,(H,22,25)(H,23,26)/b12-5-/t14-/m1/s1
InChIKeyOCXHQNSXWKMTQQ-WTKLMOFPSA-N
XLogP3.82
TPSA69.81 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 53.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (9R,11E)-12-methyl-3,7,14,23-tetrazapentacyclo[13.6.2.12,5.04,9.018,22]tetracosa-1(21),2(24),4,11,15(23),16,18(22),19-octaen-6-one with MolForge

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Related Compounds

(11E)-11-methyl-14-oxa-3,7,23-triazapentacyclo[13.6.2.12,5.04,9.018,22]tetracosa-1(21),2(24),4,11,15(23),16,18(22),19-octaen-6-one
CID 90058875
(11E)-12,16-dimethyl-14-thia-3,7,17,23-tetrazapentacyclo[13.6.2.12,5.04,9.018,22]tetracosa-1(22),2(24),4,11,15(23),16,18,20-octaen-6-one
CID 144566506
(9S)-17-methyl-3,7,15,18,24-pentazahexacyclo[14.6.2.12,5.112,14.04,9.019,23]hexacosa-1(23),2(26),4,11,16(24),17,19,21-octaen-6-one
CID 90058782
2-(2-chloroquinolin-8-yl)-7-[(3-methylphenyl)methyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
CID 144566465
(9R,13R)-13,16-dimethyl-3,7,14,17,23-pentazapentacyclo[13.6.2.12,5.04,9.018,22]tetracosa-1(22),2(24),4,15(23),16,18,20-heptaen-6-one
CID 90058756
(9S,13R)-13,16-dimethyl-3,7,14,17,23-pentazapentacyclo[13.6.2.12,5.04,9.018,22]tetracosa-1(22),2(24),4,15(23),16,18,20-heptaen-6-one
CID 90058814
(9S,11E,13R)-13,16-dimethyl-3,7,14,17,23-pentazapentacyclo[13.6.2.12,5.04,9.018,22]tetracosa-1(21),2(24),4,11,17,19,22-heptaen-6-one
CID 163644664
(11Z,13R)-13,16-dimethyl-3,7,14,17,23-pentazapentacyclo[13.6.2.12,5.04,9.018,22]tetracosa-1(22),2(24),4,11,14,18,20-heptaen-6-one
CID 163834753
(7S)-2-(3-fluoro-2-methylquinoxalin-5-yl)-7-prop-2-enyl-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
CID 90035219
7-but-2-ynyl-2-[3-(but-2-ynylamino)-2-methylquinoxalin-5-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
CID 144566559
(15Z)-21-ethyl-17-(hydroxymethyl)-24-methyl-7,11,18,23-tetrazapentacyclo[17.3.2.16,9.05,22.08,13]pentacosa-1,3,5(22),6(25),8,15,18,20-octaen-10-one
CID 137127814
7-(4-azido-3-methylbutyl)-2-(3-fluoro-2-methylquinoxalin-5-yl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
CID 90035119

Frequently Asked Questions

What is the IUPAC name of (9R,11E)-12-methyl-3,7,14,23-tetrazapentacyclo[13.6.2.12,5.04,9.018,22]tetracosa-1(21),2(24),4,11,15(23),16,18(22),19-octaen-6-one?
The IUPAC name of (9R,11E)-12-methyl-3,7,14,23-tetrazapentacyclo[13.6.2.12,5.04,9.018,22]tetracosa-1(21),2(24),4,11,15(23),16,18(22),19-octaen-6-one (CID 90058663) is (9R,11E)-12-methyl-3,7,14,23-tetrazapentacyclo[13.6.2.12,5.04,9.018,22]tetracosa-1(21),2(24),4,11,15(23),16,18(22),19-octaen-6-one.
What is the SMILES notation for (9R,11E)-12-methyl-3,7,14,23-tetrazapentacyclo[13.6.2.12,5.04,9.018,22]tetracosa-1(21),2(24),4,11,15(23),16,18(22),19-octaen-6-one?
The canonical SMILES for (9R,11E)-12-methyl-3,7,14,23-tetrazapentacyclo[13.6.2.12,5.04,9.018,22]tetracosa-1(21),2(24),4,11,15(23),16,18(22),19-octaen-6-one is C/C1=C/C[C@@H]2CNC(=O)c3cc([nH]c32)-c2cccc3ccc(nc23)NC1.
What is the InChIKey of (9R,11E)-12-methyl-3,7,14,23-tetrazapentacyclo[13.6.2.12,5.04,9.018,22]tetracosa-1(21),2(24),4,11,15(23),16,18(22),19-octaen-6-one?
The InChIKey is OCXHQNSXWKMTQQ-WTKLMOFPSA-N. The full InChI is InChI=1S/C21H20N4O/c1-12-5-6-14-11-23-21(26)16-9-17(24-20(14)16)15-4-2-3-13-7-8-18(22-10-12)25-19(13)15/h2-5,7-9,14,24H,6,10-11H2,1H3,(H,22,25)(H,23,26)/b12-5-/t14-/m1/s1.
What are the key properties of (9R,11E)-12-methyl-3,7,14,23-tetrazapentacyclo[13.6.2.12,5.04,9.018,22]tetracosa-1(21),2(24),4,11,15(23),16,18(22),19-octaen-6-one?
(9R,11E)-12-methyl-3,7,14,23-tetrazapentacyclo[13.6.2.12,5.04,9.018,22]tetracosa-1(21),2(24),4,11,15(23),16,18(22),19-octaen-6-one has a molecular weight of 344.42 g/mol, XLogP of 3.82, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (9R,11E)-12-methyl-3,7,14,23-tetrazapentacyclo[13.6.2.12,5.04,9.018,22]tetracosa-1(21),2(24),4,11,15(23),16,18(22),19-octaen-6-one is sourced from PubChem (CID 90058663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).