1-[(10R)-4,5-dimethoxy-8-oxo-9,14,16-triazapentacyclo[10.5.2.02,7.09,18.015,19]nonadeca-1(17),2,4,6,12,15,18-heptaene-10-carbonyl]azetidine-3-carbonitrile

C23H19N5O4 — CID 138605453

IUPAC1-[(10R)-4,5-dimethoxy-8-oxo-9,14,16-triazapentacyclo[10.5.2.02,7.09,18.015,19]nonadeca-1(17),2,4,6,12,15,18-heptaene-10-carbonyl]azetidine-3-carbonitrile
SMILESCOc1cc2c(=O)n3c4c(cnc5[nH]cc(c54)C[C@@H]3C(=O)N3CC(C#N)C3)c2cc1OC
InChIInChI=1S/C23H19N5O4/c1-31-17-4-13-14(5-18(17)32-2)22(29)28-16(23(30)27-9-11(6-24)10-27)3-12-7-25-21-19(12)20(28)15(13)8-26-21/h4-5,7-8,11,16H,3,9-10H2,1-2H3,(H,25,26)/t16-/m1/s1
InChIKeyBMDCNSMCZFPVBJ-MRXNPFEDSA-N
MW429.44 g/mol
LogP2.13
Rot. Bonds3

About 1-[(10R)-4,5-dimethoxy-8-oxo-9,14,16-triazapentacyclo[10.5.2.02,7.09,18.015,19]nonadeca-1(17),2,4,6,12,15,18-heptaene-10-carbonyl]azetidine-3-carbonitrile

1-[(10R)-4,5-dimethoxy-8-oxo-9,14,16-triazapentacyclo[10.5.2.02,7.09,18.015,19]nonadeca-1(17),2,4,6,12,15,18-heptaene-10-carbonyl]azetidine-3-carbonitrile (PubChem CID 138605453) has the molecular formula C23H19N5O4 and a molecular weight of 429.44 g/mol. Its IUPAC name is 1-[(10R)-4,5-dimethoxy-8-oxo-9,14,16-triazapentacyclo[10.5.2.02,7.09,18.015,19]nonadeca-1(17),2,4,6,12,15,18-heptaene-10-carbonyl]azetidine-3-carbonitrile.

Molecular Properties

Compound Name1-[(10R)-4,5-dimethoxy-8-oxo-9,14,16-triazapentacyclo[10.5.2.02,7.09,18.015,19]nonadeca-1(17),2,4,6,12,15,18-heptaene-10-carbonyl]azetidine-3-carbonitrile
PubChem CID138605453
Molecular FormulaC23H19N5O4
Molecular Weight429.44 g/mol
Exact Mass429.14
IUPAC Name1-[(10R)-4,5-dimethoxy-8-oxo-9,14,16-triazapentacyclo[10.5.2.02,7.09,18.015,19]nonadeca-1(17),2,4,6,12,15,18-heptaene-10-carbonyl]azetidine-3-carbonitrile
SMILESCOc1cc2c(=O)n3c4c(cnc5[nH]cc(c54)C[C@@H]3C(=O)N3CC(C#N)C3)c2cc1OC
InChIInChI=1S/C23H19N5O4/c1-31-17-4-13-14(5-18(17)32-2)22(29)28-16(23(30)27-9-11(6-24)10-27)3-12-7-25-21-19(12)20(28)15(13)8-26-21/h4-5,7-8,11,16H,3,9-10H2,1-2H3,(H,25,26)/t16-/m1/s1
InChIKeyBMDCNSMCZFPVBJ-MRXNPFEDSA-N
XLogP2.13
TPSA113.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.44
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 1-[(10R)-4,5-dimethoxy-8-oxo-9,14,16-triazapentacyclo[10.5.2.02,7.09,18.015,19]nonadeca-1(17),2,4,6,12,15,18-heptaene-10-carbonyl]azetidine-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(10R)-4,5-dimethoxy-8-oxo-9,14,16-triazapentacyclo[10.5.2.02,7.09,18.015,19]nonadeca-1(17),2,4,6,12,15,18-heptaene-10-carbonyl]azetidine-3-carbonitrile?
The IUPAC name of 1-[(10R)-4,5-dimethoxy-8-oxo-9,14,16-triazapentacyclo[10.5.2.02,7.09,18.015,19]nonadeca-1(17),2,4,6,12,15,18-heptaene-10-carbonyl]azetidine-3-carbonitrile (CID 138605453) is 1-[(10R)-4,5-dimethoxy-8-oxo-9,14,16-triazapentacyclo[10.5.2.02,7.09,18.015,19]nonadeca-1(17),2,4,6,12,15,18-heptaene-10-carbonyl]azetidine-3-carbonitrile.
What is the SMILES notation for 1-[(10R)-4,5-dimethoxy-8-oxo-9,14,16-triazapentacyclo[10.5.2.02,7.09,18.015,19]nonadeca-1(17),2,4,6,12,15,18-heptaene-10-carbonyl]azetidine-3-carbonitrile?
The canonical SMILES for 1-[(10R)-4,5-dimethoxy-8-oxo-9,14,16-triazapentacyclo[10.5.2.02,7.09,18.015,19]nonadeca-1(17),2,4,6,12,15,18-heptaene-10-carbonyl]azetidine-3-carbonitrile is COc1cc2c(=O)n3c4c(cnc5[nH]cc(c54)C[C@@H]3C(=O)N3CC(C#N)C3)c2cc1OC.
What is the InChIKey of 1-[(10R)-4,5-dimethoxy-8-oxo-9,14,16-triazapentacyclo[10.5.2.02,7.09,18.015,19]nonadeca-1(17),2,4,6,12,15,18-heptaene-10-carbonyl]azetidine-3-carbonitrile?
The InChIKey is BMDCNSMCZFPVBJ-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H19N5O4/c1-31-17-4-13-14(5-18(17)32-2)22(29)28-16(23(30)27-9-11(6-24)10-27)3-12-7-25-21-19(12)20(28)15(13)8-26-21/h4-5,7-8,11,16H,3,9-10H2,1-2H3,(H,25,26)/t16-/m1/s1.
What are the key properties of 1-[(10R)-4,5-dimethoxy-8-oxo-9,14,16-triazapentacyclo[10.5.2.02,7.09,18.015,19]nonadeca-1(17),2,4,6,12,15,18-heptaene-10-carbonyl]azetidine-3-carbonitrile?
1-[(10R)-4,5-dimethoxy-8-oxo-9,14,16-triazapentacyclo[10.5.2.02,7.09,18.015,19]nonadeca-1(17),2,4,6,12,15,18-heptaene-10-carbonyl]azetidine-3-carbonitrile has a molecular weight of 429.44 g/mol, XLogP of 2.13, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(10R)-4,5-dimethoxy-8-oxo-9,14,16-triazapentacyclo[10.5.2.02,7.09,18.015,19]nonadeca-1(17),2,4,6,12,15,18-heptaene-10-carbonyl]azetidine-3-carbonitrile is sourced from PubChem (CID 138605453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).