N-[(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)methyl]-N-phenylacetamide

C27H22N2O3 — CID 3694026

IUPACN-[(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)methyl]-N-phenylacetamide
SMILESCC(=O)N(CN1C(=O)C2C3c4ccccc4C(c4ccccc43)C2C1=O)c1ccccc1
InChIInChI=1S/C27H22N2O3/c1-16(30)28(17-9-3-2-4-10-17)15-29-26(31)24-22-18-11-5-6-12-19(18)23(25(24)27(29)32)21-14-8-7-13-20(21)22/h2-14,22-25H,15H2,1H3
InChIKeyDDTCKOBLSPWXJN-UHFFFAOYSA-N
MW422.48 g/mol
LogP3.89
Rot. Bonds3

About N-[(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)methyl]-N-phenylacetamide

N-[(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)methyl]-N-phenylacetamide (PubChem CID 3694026) has the molecular formula C27H22N2O3 and a molecular weight of 422.48 g/mol. Its IUPAC name is N-[(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)methyl]-N-phenylacetamide.

Molecular Properties

Compound NameN-[(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)methyl]-N-phenylacetamide
PubChem CID3694026
Molecular FormulaC27H22N2O3
Molecular Weight422.48 g/mol
Exact Mass422.16
IUPAC NameN-[(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)methyl]-N-phenylacetamide
SMILESCC(=O)N(CN1C(=O)C2C3c4ccccc4C(c4ccccc43)C2C1=O)c1ccccc1
InChIInChI=1S/C27H22N2O3/c1-16(30)28(17-9-3-2-4-10-17)15-29-26(31)24-22-18-11-5-6-12-19(18)23(25(24)27(29)32)21-14-8-7-13-20(21)22/h2-14,22-25H,15H2,1H3
InChIKeyDDTCKOBLSPWXJN-UHFFFAOYSA-N
XLogP3.89
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)methyl]-N-phenylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)methyl]-N-phenylacetamide?
The IUPAC name of N-[(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)methyl]-N-phenylacetamide (CID 3694026) is N-[(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)methyl]-N-phenylacetamide.
What is the SMILES notation for N-[(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)methyl]-N-phenylacetamide?
The canonical SMILES for N-[(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)methyl]-N-phenylacetamide is CC(=O)N(CN1C(=O)C2C3c4ccccc4C(c4ccccc43)C2C1=O)c1ccccc1.
What is the InChIKey of N-[(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)methyl]-N-phenylacetamide?
The InChIKey is DDTCKOBLSPWXJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N2O3/c1-16(30)28(17-9-3-2-4-10-17)15-29-26(31)24-22-18-11-5-6-12-19(18)23(25(24)27(29)32)21-14-8-7-13-20(21)22/h2-14,22-25H,15H2,1H3.
What are the key properties of N-[(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)methyl]-N-phenylacetamide?
N-[(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)methyl]-N-phenylacetamide has a molecular weight of 422.48 g/mol, XLogP of 3.89, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)methyl]-N-phenylacetamide is sourced from PubChem (CID 3694026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).