11-(2-methylphenyl)-12-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-9-one

C27H17NO — CID 2253905

IUPAC11-(2-methylphenyl)-12-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-9-one
SMILESCc1ccccc1-c1nc2ccc3ccccc3c2c2c1C(=O)c1ccccc1-2
InChIInChI=1S/C27H17NO/c1-16-8-2-4-10-18(16)26-25-24(20-12-6-7-13-21(20)27(25)29)23-19-11-5-3-9-17(19)14-15-22(23)28-26/h2-15H,1H3
InChIKeySREGKWWIZNCHPE-UHFFFAOYSA-N
MW371.44 g/mol
LogP6.57
Rot. Bonds1

About 11-(2-methylphenyl)-12-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-9-one

11-(2-methylphenyl)-12-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-9-one (PubChem CID 2253905) has the molecular formula C27H17NO and a molecular weight of 371.44 g/mol. Its IUPAC name is 11-(2-methylphenyl)-12-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-9-one.

Molecular Properties

Compound Name11-(2-methylphenyl)-12-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-9-one
PubChem CID2253905
Molecular FormulaC27H17NO
Molecular Weight371.44 g/mol
Exact Mass371.13
IUPAC Name11-(2-methylphenyl)-12-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-9-one
SMILESCc1ccccc1-c1nc2ccc3ccccc3c2c2c1C(=O)c1ccccc1-2
InChIInChI=1S/C27H17NO/c1-16-8-2-4-10-18(16)26-25-24(20-12-6-7-13-21(20)27(25)29)23-19-11-5-3-9-17(19)14-15-22(23)28-26/h2-15H,1H3
InChIKeySREGKWWIZNCHPE-UHFFFAOYSA-N
XLogP6.57
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.44
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 11-(2-methylphenyl)-12-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-(2-methylphenyl)-12-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-9-one?
The IUPAC name of 11-(2-methylphenyl)-12-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-9-one (CID 2253905) is 11-(2-methylphenyl)-12-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-9-one.
What is the SMILES notation for 11-(2-methylphenyl)-12-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-9-one?
The canonical SMILES for 11-(2-methylphenyl)-12-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-9-one is Cc1ccccc1-c1nc2ccc3ccccc3c2c2c1C(=O)c1ccccc1-2.
What is the InChIKey of 11-(2-methylphenyl)-12-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-9-one?
The InChIKey is SREGKWWIZNCHPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17NO/c1-16-8-2-4-10-18(16)26-25-24(20-12-6-7-13-21(20)27(25)29)23-19-11-5-3-9-17(19)14-15-22(23)28-26/h2-15H,1H3.
What are the key properties of 11-(2-methylphenyl)-12-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-9-one?
11-(2-methylphenyl)-12-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-9-one has a molecular weight of 371.44 g/mol, XLogP of 6.57, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(2-methylphenyl)-12-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-9-one is sourced from PubChem (CID 2253905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).