22-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),2,4,6,8,12,16,18,20-nonaen-15-one

C20H13NO2 — CID 102409116

IUPAC22-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),2,4,6,8,12,16,18,20-nonaen-15-one
SMILESO=c1c2ccccc2oc2nc3c(cc12)CCc1ccccc1-3
InChIInChI=1S/C20H13NO2/c22-19-15-7-3-4-8-17(15)23-20-16(19)11-13-10-9-12-5-1-2-6-14(12)18(13)21-20/h1-8,11H,9-10H2
InChIKeySNVKWMRBQBJZGQ-UHFFFAOYSA-N
MW299.33 g/mol
LogP4.11
Rot. Bonds

About 22-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),2,4,6,8,12,16,18,20-nonaen-15-one

22-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),2,4,6,8,12,16,18,20-nonaen-15-one (PubChem CID 102409116) has the molecular formula C20H13NO2 and a molecular weight of 299.33 g/mol. Its IUPAC name is 22-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),2,4,6,8,12,16,18,20-nonaen-15-one.

Molecular Properties

Compound Name22-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),2,4,6,8,12,16,18,20-nonaen-15-one
PubChem CID102409116
Molecular FormulaC20H13NO2
Molecular Weight299.33 g/mol
Exact Mass299.09
IUPAC Name22-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),2,4,6,8,12,16,18,20-nonaen-15-one
SMILESO=c1c2ccccc2oc2nc3c(cc12)CCc1ccccc1-3
InChIInChI=1S/C20H13NO2/c22-19-15-7-3-4-8-17(15)23-20-16(19)11-13-10-9-12-5-1-2-6-14(12)18(13)21-20/h1-8,11H,9-10H2
InChIKeySNVKWMRBQBJZGQ-UHFFFAOYSA-N
XLogP4.11
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 177440034
15-oxa-13-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),2,4,6,8,10,12,16,18,20-decaen-22-one
CID 11449359
11,27-dioxa-3,19-diazaheptacyclo[16.12.0.02,15.04,13.05,10.020,29.021,26]triaconta-1(18),2,4(13),5,7,9,14,19,21,23,25,29-dodecaene-12,28-dione
CID 177476911
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CID 7996574
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CID 135513803
5,6-dihydrobenzo[c]acridine
CID 1482217
chromeno[2,3-b]pyridin-5-one
CID 659312
4-(9-oxoxanthen-4-yl)xanthen-9-one
CID 58280681
2-[2-[2-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]xanthen-9-one
CID 149482909
14,16,18-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),2,4,6,10,12,14,16-octaene-13,15-diamine;hydrochloride
CID 134093989
14-methyl-15-methylsulfanyl-14,16,18-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),2,4,6,10,12(17),15-heptaen-13-one
CID 10614846
3-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]xanthen-9-one
CID 155281538

Frequently Asked Questions

What is the IUPAC name of 22-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),2,4,6,8,12,16,18,20-nonaen-15-one?
The IUPAC name of 22-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),2,4,6,8,12,16,18,20-nonaen-15-one (CID 102409116) is 22-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),2,4,6,8,12,16,18,20-nonaen-15-one.
What is the SMILES notation for 22-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),2,4,6,8,12,16,18,20-nonaen-15-one?
The canonical SMILES for 22-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),2,4,6,8,12,16,18,20-nonaen-15-one is O=c1c2ccccc2oc2nc3c(cc12)CCc1ccccc1-3.
What is the InChIKey of 22-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),2,4,6,8,12,16,18,20-nonaen-15-one?
The InChIKey is SNVKWMRBQBJZGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13NO2/c22-19-15-7-3-4-8-17(15)23-20-16(19)11-13-10-9-12-5-1-2-6-14(12)18(13)21-20/h1-8,11H,9-10H2.
What are the key properties of 22-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),2,4,6,8,12,16,18,20-nonaen-15-one?
22-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),2,4,6,8,12,16,18,20-nonaen-15-one has a molecular weight of 299.33 g/mol, XLogP of 4.11, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 22-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),2,4,6,8,12,16,18,20-nonaen-15-one is sourced from PubChem (CID 102409116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).