3-oxa-5,7,14,24-tetrazaheptacyclo[18.7.1.02,18.04,16.07,15.08,13.024,28]octacosa-1,4,8,10,12,14,16,18,20(28)-nonaen-6-one

C23H18N4O2 — CID 22964658

IUPAC3-oxa-5,7,14,24-tetrazaheptacyclo[18.7.1.02,18.04,16.07,15.08,13.024,28]octacosa-1,4,8,10,12,14,16,18,20(28)-nonaen-6-one
SMILESO=c1nc2oc3c4c5c(cc3cc2c2nc3ccccc3n12)CCCN5CCC4
InChIInChI=1S/C23H18N4O2/c28-23-25-22-16(21-24-17-7-1-2-8-18(17)27(21)23)12-14-11-13-5-3-9-26-10-4-6-15(19(13)26)20(14)29-22/h1-2,7-8,11-12H,3-6,9-10H2
InChIKeyJGGOCSCCNRUWSL-UHFFFAOYSA-N
MW382.42 g/mol
LogP3.84
Rot. Bonds

About 3-oxa-5,7,14,24-tetrazaheptacyclo[18.7.1.02,18.04,16.07,15.08,13.024,28]octacosa-1,4,8,10,12,14,16,18,20(28)-nonaen-6-one

3-oxa-5,7,14,24-tetrazaheptacyclo[18.7.1.02,18.04,16.07,15.08,13.024,28]octacosa-1,4,8,10,12,14,16,18,20(28)-nonaen-6-one (PubChem CID 22964658) has the molecular formula C23H18N4O2 and a molecular weight of 382.42 g/mol. Its IUPAC name is 3-oxa-5,7,14,24-tetrazaheptacyclo[18.7.1.02,18.04,16.07,15.08,13.024,28]octacosa-1,4,8,10,12,14,16,18,20(28)-nonaen-6-one.

Molecular Properties

Compound Name3-oxa-5,7,14,24-tetrazaheptacyclo[18.7.1.02,18.04,16.07,15.08,13.024,28]octacosa-1,4,8,10,12,14,16,18,20(28)-nonaen-6-one
PubChem CID22964658
Molecular FormulaC23H18N4O2
Molecular Weight382.42 g/mol
Exact Mass382.14
IUPAC Name3-oxa-5,7,14,24-tetrazaheptacyclo[18.7.1.02,18.04,16.07,15.08,13.024,28]octacosa-1,4,8,10,12,14,16,18,20(28)-nonaen-6-one
SMILESO=c1nc2oc3c4c5c(cc3cc2c2nc3ccccc3n12)CCCN5CCC4
InChIInChI=1S/C23H18N4O2/c28-23-25-22-16(21-24-17-7-1-2-8-18(17)27(21)23)12-14-11-13-5-3-9-26-10-4-6-15(19(13)26)20(14)29-22/h1-2,7-8,11-12H,3-6,9-10H2
InChIKeyJGGOCSCCNRUWSL-UHFFFAOYSA-N
XLogP3.84
TPSA63.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-oxa-5,7,14,24-tetrazaheptacyclo[18.7.1.02,18.04,16.07,15.08,13.024,28]octacosa-1,4,8,10,12,14,16,18,20(28)-nonaen-6-one with MolForge

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Related Compounds

17-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-14-oxa-3,10,12-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2,4,6,8,12,15(20),16,18-nonaen-11-one
CID 22964652
5-pyridin-4-yl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one
CID 87649566
5-[5-(2-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one
CID 135766961
1-(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)pyrrole-2,5-dione
CID 14613687
5-[(2-hydroxyphenyl)iminomethyl]-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one
CID 72545406
2-[3-(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)cyclohex-2-en-1-ylidene]indene-1,3-dione
CID 23522334
5-(1-methylpyridin-1-ium-4-yl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one
CID 87648971
6-(1-phenylprop-1-enyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-one
CID 72529510
N-phenyl-4-phenylimino-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxamide
CID 46254694
methyl(3-oxa-14,21-diazahexacyclo[15.7.1.02,15.04,13.07,12.021,25]pentacosa-1(25),2(15),4,7,9,11,13,16-octaen-6-ylidene)azanium
CID 10671475
5-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one
CID 20789753
5-[(E)-2-(3-methyl-1,3-benzoselenazol-3-ium-2-yl)ethenyl]-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one iodide
CID 164946814

Frequently Asked Questions

What is the IUPAC name of 3-oxa-5,7,14,24-tetrazaheptacyclo[18.7.1.02,18.04,16.07,15.08,13.024,28]octacosa-1,4,8,10,12,14,16,18,20(28)-nonaen-6-one?
The IUPAC name of 3-oxa-5,7,14,24-tetrazaheptacyclo[18.7.1.02,18.04,16.07,15.08,13.024,28]octacosa-1,4,8,10,12,14,16,18,20(28)-nonaen-6-one (CID 22964658) is 3-oxa-5,7,14,24-tetrazaheptacyclo[18.7.1.02,18.04,16.07,15.08,13.024,28]octacosa-1,4,8,10,12,14,16,18,20(28)-nonaen-6-one.
What is the SMILES notation for 3-oxa-5,7,14,24-tetrazaheptacyclo[18.7.1.02,18.04,16.07,15.08,13.024,28]octacosa-1,4,8,10,12,14,16,18,20(28)-nonaen-6-one?
The canonical SMILES for 3-oxa-5,7,14,24-tetrazaheptacyclo[18.7.1.02,18.04,16.07,15.08,13.024,28]octacosa-1,4,8,10,12,14,16,18,20(28)-nonaen-6-one is O=c1nc2oc3c4c5c(cc3cc2c2nc3ccccc3n12)CCCN5CCC4.
What is the InChIKey of 3-oxa-5,7,14,24-tetrazaheptacyclo[18.7.1.02,18.04,16.07,15.08,13.024,28]octacosa-1,4,8,10,12,14,16,18,20(28)-nonaen-6-one?
The InChIKey is JGGOCSCCNRUWSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N4O2/c28-23-25-22-16(21-24-17-7-1-2-8-18(17)27(21)23)12-14-11-13-5-3-9-26-10-4-6-15(19(13)26)20(14)29-22/h1-2,7-8,11-12H,3-6,9-10H2.
What are the key properties of 3-oxa-5,7,14,24-tetrazaheptacyclo[18.7.1.02,18.04,16.07,15.08,13.024,28]octacosa-1,4,8,10,12,14,16,18,20(28)-nonaen-6-one?
3-oxa-5,7,14,24-tetrazaheptacyclo[18.7.1.02,18.04,16.07,15.08,13.024,28]octacosa-1,4,8,10,12,14,16,18,20(28)-nonaen-6-one has a molecular weight of 382.42 g/mol, XLogP of 3.84, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxa-5,7,14,24-tetrazaheptacyclo[18.7.1.02,18.04,16.07,15.08,13.024,28]octacosa-1,4,8,10,12,14,16,18,20(28)-nonaen-6-one is sourced from PubChem (CID 22964658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).