21,21-dimethyl-5,7-dioxa-11,12,13,18-tetrazaheptacyclo[12.10.2.02,10.04,8.011,26.017,25.019,24]hexacosa-1(24),2,4(8),9,12,14(26),15,17(25),18-nonaen-23-one

C22H16N4O3 — CID 139236590

IUPAC21,21-dimethyl-5,7-dioxa-11,12,13,18-tetrazaheptacyclo[12.10.2.02,10.04,8.011,26.017,25.019,24]hexacosa-1(24),2,4(8),9,12,14(26),15,17(25),18-nonaen-23-one
SMILESCC1(C)CC(=O)c2c(nc3ccc4nnn5c6cc7c(cc6c2c3c45)OCO7)C1
InChIInChI=1S/C22H16N4O3/c1-22(2)7-13-19(15(27)8-22)18-10-5-16-17(29-9-28-16)6-14(10)26-21-12(24-25-26)4-3-11(23-13)20(18)21/h3-6H,7-9H2,1-2H3
InChIKeyOQPQBNWYQPNRKX-UHFFFAOYSA-N
MW384.40 g/mol
LogP3.91
Rot. Bonds

About 21,21-dimethyl-5,7-dioxa-11,12,13,18-tetrazaheptacyclo[12.10.2.02,10.04,8.011,26.017,25.019,24]hexacosa-1(24),2,4(8),9,12,14(26),15,17(25),18-nonaen-23-one

21,21-dimethyl-5,7-dioxa-11,12,13,18-tetrazaheptacyclo[12.10.2.02,10.04,8.011,26.017,25.019,24]hexacosa-1(24),2,4(8),9,12,14(26),15,17(25),18-nonaen-23-one (PubChem CID 139236590) has the molecular formula C22H16N4O3 and a molecular weight of 384.40 g/mol. Its IUPAC name is 21,21-dimethyl-5,7-dioxa-11,12,13,18-tetrazaheptacyclo[12.10.2.02,10.04,8.011,26.017,25.019,24]hexacosa-1(24),2,4(8),9,12,14(26),15,17(25),18-nonaen-23-one.

Molecular Properties

Compound Name21,21-dimethyl-5,7-dioxa-11,12,13,18-tetrazaheptacyclo[12.10.2.02,10.04,8.011,26.017,25.019,24]hexacosa-1(24),2,4(8),9,12,14(26),15,17(25),18-nonaen-23-one
PubChem CID139236590
Molecular FormulaC22H16N4O3
Molecular Weight384.40 g/mol
Exact Mass384.12
IUPAC Name21,21-dimethyl-5,7-dioxa-11,12,13,18-tetrazaheptacyclo[12.10.2.02,10.04,8.011,26.017,25.019,24]hexacosa-1(24),2,4(8),9,12,14(26),15,17(25),18-nonaen-23-one
SMILESCC1(C)CC(=O)c2c(nc3ccc4nnn5c6cc7c(cc6c2c3c45)OCO7)C1
InChIInChI=1S/C22H16N4O3/c1-22(2)7-13-19(15(27)8-22)18-10-5-16-17(29-9-28-16)6-14(10)26-21-12(24-25-26)4-3-11(23-13)20(18)21/h3-6H,7-9H2,1-2H3
InChIKeyOQPQBNWYQPNRKX-UHFFFAOYSA-N
XLogP3.91
TPSA78.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.40
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 21,21-dimethyl-5,7-dioxa-11,12,13,18-tetrazaheptacyclo[12.10.2.02,10.04,8.011,26.017,25.019,24]hexacosa-1(24),2,4(8),9,12,14(26),15,17(25),18-nonaen-23-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 21,21-dimethyl-5,7-dioxa-11,12,13,18-tetrazaheptacyclo[12.10.2.02,10.04,8.011,26.017,25.019,24]hexacosa-1(24),2,4(8),9,12,14(26),15,17(25),18-nonaen-23-one?
The IUPAC name of 21,21-dimethyl-5,7-dioxa-11,12,13,18-tetrazaheptacyclo[12.10.2.02,10.04,8.011,26.017,25.019,24]hexacosa-1(24),2,4(8),9,12,14(26),15,17(25),18-nonaen-23-one (CID 139236590) is 21,21-dimethyl-5,7-dioxa-11,12,13,18-tetrazaheptacyclo[12.10.2.02,10.04,8.011,26.017,25.019,24]hexacosa-1(24),2,4(8),9,12,14(26),15,17(25),18-nonaen-23-one.
What is the SMILES notation for 21,21-dimethyl-5,7-dioxa-11,12,13,18-tetrazaheptacyclo[12.10.2.02,10.04,8.011,26.017,25.019,24]hexacosa-1(24),2,4(8),9,12,14(26),15,17(25),18-nonaen-23-one?
The canonical SMILES for 21,21-dimethyl-5,7-dioxa-11,12,13,18-tetrazaheptacyclo[12.10.2.02,10.04,8.011,26.017,25.019,24]hexacosa-1(24),2,4(8),9,12,14(26),15,17(25),18-nonaen-23-one is CC1(C)CC(=O)c2c(nc3ccc4nnn5c6cc7c(cc6c2c3c45)OCO7)C1.
What is the InChIKey of 21,21-dimethyl-5,7-dioxa-11,12,13,18-tetrazaheptacyclo[12.10.2.02,10.04,8.011,26.017,25.019,24]hexacosa-1(24),2,4(8),9,12,14(26),15,17(25),18-nonaen-23-one?
The InChIKey is OQPQBNWYQPNRKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N4O3/c1-22(2)7-13-19(15(27)8-22)18-10-5-16-17(29-9-28-16)6-14(10)26-21-12(24-25-26)4-3-11(23-13)20(18)21/h3-6H,7-9H2,1-2H3.
What are the key properties of 21,21-dimethyl-5,7-dioxa-11,12,13,18-tetrazaheptacyclo[12.10.2.02,10.04,8.011,26.017,25.019,24]hexacosa-1(24),2,4(8),9,12,14(26),15,17(25),18-nonaen-23-one?
21,21-dimethyl-5,7-dioxa-11,12,13,18-tetrazaheptacyclo[12.10.2.02,10.04,8.011,26.017,25.019,24]hexacosa-1(24),2,4(8),9,12,14(26),15,17(25),18-nonaen-23-one has a molecular weight of 384.40 g/mol, XLogP of 3.91, 0 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 21,21-dimethyl-5,7-dioxa-11,12,13,18-tetrazaheptacyclo[12.10.2.02,10.04,8.011,26.017,25.019,24]hexacosa-1(24),2,4(8),9,12,14(26),15,17(25),18-nonaen-23-one is sourced from PubChem (CID 139236590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).