(1R)-1-hydroxy-21-methyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaen-14-one

C19H17N3O2 — CID 92966422

IUPAC(1R)-1-hydroxy-21-methyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaen-14-one
SMILESCN1c2ccccc2C(=O)N2CCc3c([nH]c4ccccc34)[C@]21O
InChIInChI=1S/C19H17N3O2/c1-21-16-9-5-3-7-14(16)18(23)22-11-10-13-12-6-2-4-8-15(12)20-17(13)19(21,22)24/h2-9,20,24H,10-11H2,1H3/t19-/m1/s1
InChIKeyWCLDCQVGZXKRKT-LJQANCHMSA-N
MW319.36 g/mol
LogP2.42
Rot. Bonds

About (1R)-1-hydroxy-21-methyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaen-14-one

(1R)-1-hydroxy-21-methyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaen-14-one (PubChem CID 92966422) has the molecular formula C19H17N3O2 and a molecular weight of 319.36 g/mol. Its IUPAC name is (1R)-1-hydroxy-21-methyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaen-14-one.

Molecular Properties

Compound Name(1R)-1-hydroxy-21-methyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaen-14-one
PubChem CID92966422
Molecular FormulaC19H17N3O2
Molecular Weight319.36 g/mol
Exact Mass319.13
IUPAC Name(1R)-1-hydroxy-21-methyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaen-14-one
SMILESCN1c2ccccc2C(=O)N2CCc3c([nH]c4ccccc34)[C@]21O
InChIInChI=1S/C19H17N3O2/c1-21-16-9-5-3-7-14(16)18(23)22-11-10-13-12-6-2-4-8-15(12)20-17(13)19(21,22)24/h2-9,20,24H,10-11H2,1H3/t19-/m1/s1
InChIKeyWCLDCQVGZXKRKT-LJQANCHMSA-N
XLogP2.42
TPSA59.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Analyze (1R)-1-hydroxy-21-methyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaen-14-one with MolForge

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Related Compounds

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CID 12620465
(1R)-21-methyl-1-[(E)-2-[2-(1-methyl-4-oxoquinazolin-2-yl)-1H-indol-3-yl]ethenyl]-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaen-14-one
CID 102430871
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CID 3772048
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CID 2094166
4-(2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl)benzoic acid
CID 3801996
4-(2-ethoxyphenyl)-2-methyl-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-3,5-dione
CID 3775315
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CID 12863267
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Frequently Asked Questions

What is the IUPAC name of (1R)-1-hydroxy-21-methyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaen-14-one?
The IUPAC name of (1R)-1-hydroxy-21-methyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaen-14-one (CID 92966422) is (1R)-1-hydroxy-21-methyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaen-14-one.
What is the SMILES notation for (1R)-1-hydroxy-21-methyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaen-14-one?
The canonical SMILES for (1R)-1-hydroxy-21-methyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaen-14-one is CN1c2ccccc2C(=O)N2CCc3c([nH]c4ccccc34)[C@]21O.
What is the InChIKey of (1R)-1-hydroxy-21-methyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaen-14-one?
The InChIKey is WCLDCQVGZXKRKT-LJQANCHMSA-N. The full InChI is InChI=1S/C19H17N3O2/c1-21-16-9-5-3-7-14(16)18(23)22-11-10-13-12-6-2-4-8-15(12)20-17(13)19(21,22)24/h2-9,20,24H,10-11H2,1H3/t19-/m1/s1.
What are the key properties of (1R)-1-hydroxy-21-methyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaen-14-one?
(1R)-1-hydroxy-21-methyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaen-14-one has a molecular weight of 319.36 g/mol, XLogP of 2.42, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-hydroxy-21-methyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaen-14-one is sourced from PubChem (CID 92966422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).