9-phenyl-21-oxa-9-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-20-one

C25H15NO2 — CID 118248294

IUPAC9-phenyl-21-oxa-9-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-20-one
SMILESO=c1oc2c(ccc3c2c2ccccc2n3-c2ccccc2)c2ccccc12
InChIInChI=1S/C25H15NO2/c27-25-19-11-5-4-10-17(19)18-14-15-22-23(24(18)28-25)20-12-6-7-13-21(20)26(22)16-8-2-1-3-9-16/h1-15H
InChIKeyGNAOMFVGCXESHO-UHFFFAOYSA-N
MW361.40 g/mol
LogP6.04
Rot. Bonds1

About 9-phenyl-21-oxa-9-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-20-one

9-phenyl-21-oxa-9-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-20-one (PubChem CID 118248294) has the molecular formula C25H15NO2 and a molecular weight of 361.40 g/mol. Its IUPAC name is 9-phenyl-21-oxa-9-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-20-one.

Molecular Properties

Compound Name9-phenyl-21-oxa-9-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-20-one
PubChem CID118248294
Molecular FormulaC25H15NO2
Molecular Weight361.40 g/mol
Exact Mass361.11
IUPAC Name9-phenyl-21-oxa-9-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-20-one
SMILESO=c1oc2c(ccc3c2c2ccccc2n3-c2ccccc2)c2ccccc12
InChIInChI=1S/C25H15NO2/c27-25-19-11-5-4-10-17(19)18-14-15-22-23(24(18)28-25)20-12-6-7-13-21(20)26(22)16-8-2-1-3-9-16/h1-15H
InChIKeyGNAOMFVGCXESHO-UHFFFAOYSA-N
XLogP6.04
TPSA35.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.40
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 9-phenyl-21-oxa-9-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-20-one with MolForge

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Related Compounds

11-phenylisochromeno[3,4-a]carbazol-13-one
CID 118248339
6-phenyl-24-(9-phenylcarbazol-3-yl)-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene
CID 138736677
2-(9,14-diphenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-5-yl)-5-phenyl-[1]benzofuro[3,2-c]carbazole
CID 134223669
6-methyl-11-phenylisochromeno[3,4-a]carbazol-13-one
CID 118248474
5-[4-[4-[4-([1]benzofuro[3,2-c]carbazol-5-yl)phenyl]phenyl]phenyl]-[1]benzofuro[3,2-c]carbazole
CID 149479676
15,19-diphenyl-4-oxa-15,19-diazaheptacyclo[14.11.0.02,14.03,11.05,10.018,26.020,25]heptacosa-1(16),2(14),3(11),5,7,9,12,17,20,22,24,26-dodecaene
CID 126679130
[4-([1]benzofuro[3,2-c]carbazol-5-yl)phenyl]-diphenyl-(9-phenylcarbazol-3-yl)-λ4-sulfane
CID 155299501
10-carbazol-9-yl-5-phenyl-3-(4-triphenylen-2-ylphenyl)-[1]benzofuro[3,2-c]carbazole
CID 163950755
5-phenyl-9-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-[1]benzofuro[3,2-c]carbazole
CID 137401801
5-phenyl-2-(5-phenyl-[1]benzofuro[2,3-g]carbazol-3-yl)-[1]benzofuro[3,2-c]carbazole
CID 140840864
6,32-diphenyl-19-oxa-6,32-diazanonacyclo[18.15.0.02,18.05,17.07,16.010,15.021,33.022,31.023,28]pentatriaconta-1(20),2(18),3,5(17),7(16),8,10,12,14,21(33),22(31),23,25,27,29,34-hexadecaene
CID 138736937
15,24-diphenyl-12-oxa-15,24-diazaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.018,23]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),18,20,22,26-dodecaene
CID 126679111

Frequently Asked Questions

What is the IUPAC name of 9-phenyl-21-oxa-9-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-20-one?
The IUPAC name of 9-phenyl-21-oxa-9-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-20-one (CID 118248294) is 9-phenyl-21-oxa-9-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-20-one.
What is the SMILES notation for 9-phenyl-21-oxa-9-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-20-one?
The canonical SMILES for 9-phenyl-21-oxa-9-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-20-one is O=c1oc2c(ccc3c2c2ccccc2n3-c2ccccc2)c2ccccc12.
What is the InChIKey of 9-phenyl-21-oxa-9-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-20-one?
The InChIKey is GNAOMFVGCXESHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15NO2/c27-25-19-11-5-4-10-17(19)18-14-15-22-23(24(18)28-25)20-12-6-7-13-21(20)26(22)16-8-2-1-3-9-16/h1-15H.
What are the key properties of 9-phenyl-21-oxa-9-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-20-one?
9-phenyl-21-oxa-9-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-20-one has a molecular weight of 361.40 g/mol, XLogP of 6.04, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-phenyl-21-oxa-9-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-20-one is sourced from PubChem (CID 118248294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).