(10-ethyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaen-12-yl)-phenylmethanone

C28H20N2O — CID 102113842

IUPAC(10-ethyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaen-12-yl)-phenylmethanone
SMILESCCn1c2ccccc2c2cc3cc4ccccc4nc3c(C(=O)c3ccccc3)c21
InChIInChI=1S/C28H20N2O/c1-2-30-24-15-9-7-13-21(24)22-17-20-16-19-12-6-8-14-23(19)29-26(20)25(27(22)30)28(31)18-10-4-3-5-11-18/h3-17H,2H2,1H3
InChIKeyCIHPCNPXLOJDBA-UHFFFAOYSA-N
MW400.48 g/mol
LogP6.75
Rot. Bonds3

About (10-ethyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaen-12-yl)-phenylmethanone

(10-ethyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaen-12-yl)-phenylmethanone (PubChem CID 102113842) has the molecular formula C28H20N2O and a molecular weight of 400.48 g/mol. Its IUPAC name is (10-ethyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaen-12-yl)-phenylmethanone.

Molecular Properties

Compound Name(10-ethyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaen-12-yl)-phenylmethanone
PubChem CID102113842
Molecular FormulaC28H20N2O
Molecular Weight400.48 g/mol
Exact Mass400.16
IUPAC Name(10-ethyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaen-12-yl)-phenylmethanone
SMILESCCn1c2ccccc2c2cc3cc4ccccc4nc3c(C(=O)c3ccccc3)c21
InChIInChI=1S/C28H20N2O/c1-2-30-24-15-9-7-13-21(24)22-17-20-16-19-12-6-8-14-23(19)29-26(20)25(27(22)30)28(31)18-10-4-3-5-11-18/h3-17H,2H2,1H3
InChIKeyCIHPCNPXLOJDBA-UHFFFAOYSA-N
XLogP6.75
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.48
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (10-ethyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaen-12-yl)-phenylmethanone with MolForge

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Related Compounds

[2-(aminomethyl)-9-ethylcarbazol-1-yl]-phenylmethanone
CID 174607430
(1-ethylbenzimidazol-2-yl)-phenylmethanone
CID 67579558
[4-[bis(9-ethylcarbazol-3-yl)amino]phenyl]-phenylmethanone
CID 177399395
5-ethylbenzo[b]carbazole-6-carbaldehyde
CID 14770234
(6-benzoyl-8,9-diethylcarbazol-3-yl)-phenylmethanone
CID 174793768
9-ethylcarbazole-3-carboxylic acid
CID 4912869
9-ethyl-3-[(E)-2-(9-ethylcarbazol-3-yl)-1,2-diphenylethenyl]carbazole
CID 102220131
22-methyl-3,13,23-triazahexacyclo[11.10.1.02,11.04,9.014,19.020,24]tetracosa-1(23),2,4,6,8,10,14,16,18,20(24),21-undecaen-12-one
CID 71277216
bis(1-ethylbenzimidazol-2-yl)methanone
CID 22887473
9-ethyl-N,N-dimethylcarbazole-3-carboxamide
CID 163964567
(9-pentylcarbazol-3-yl)-phenylmethanone
CID 56651356
(1-ethyl-2-methylindol-3-yl)-(4-methoxyphenyl)methanone
CID 71679096

Frequently Asked Questions

What is the IUPAC name of (10-ethyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaen-12-yl)-phenylmethanone?
The IUPAC name of (10-ethyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaen-12-yl)-phenylmethanone (CID 102113842) is (10-ethyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaen-12-yl)-phenylmethanone.
What is the SMILES notation for (10-ethyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaen-12-yl)-phenylmethanone?
The canonical SMILES for (10-ethyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaen-12-yl)-phenylmethanone is CCn1c2ccccc2c2cc3cc4ccccc4nc3c(C(=O)c3ccccc3)c21.
What is the InChIKey of (10-ethyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaen-12-yl)-phenylmethanone?
The InChIKey is CIHPCNPXLOJDBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20N2O/c1-2-30-24-15-9-7-13-21(24)22-17-20-16-19-12-6-8-14-23(19)29-26(20)25(27(22)30)28(31)18-10-4-3-5-11-18/h3-17H,2H2,1H3.
What are the key properties of (10-ethyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaen-12-yl)-phenylmethanone?
(10-ethyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaen-12-yl)-phenylmethanone has a molecular weight of 400.48 g/mol, XLogP of 6.75, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (10-ethyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaen-12-yl)-phenylmethanone is sourced from PubChem (CID 102113842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).