N-[(2-chlorophenyl)methyl]-3-(2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl)benzamide

C28H23ClN4O3 — CID 3775958

IUPACN-[(2-chlorophenyl)methyl]-3-(2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl)benzamide
SMILESCC12C(=O)N(c3cccc(C(=O)NCc4ccccc4Cl)c3)C(=O)N1CCc1c2[nH]c2ccccc12
InChIInChI=1S/C28H23ClN4O3/c1-28-24-21(20-10-3-5-12-23(20)31-24)13-14-32(28)27(36)33(26(28)35)19-9-6-8-17(15-19)25(34)30-16-18-7-2-4-11-22(18)29/h2-12,15,31H,13-14,16H2,1H3,(H,30,34)
InChIKeyIPXYPFDICPZUMW-UHFFFAOYSA-N
MW498.97 g/mol
LogP4.99
Rot. Bonds4

About N-[(2-chlorophenyl)methyl]-3-(2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl)benzamide

N-[(2-chlorophenyl)methyl]-3-(2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl)benzamide (PubChem CID 3775958) has the molecular formula C28H23ClN4O3 and a molecular weight of 498.97 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-3-(2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl)benzamide.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-3-(2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl)benzamide
PubChem CID3775958
Molecular FormulaC28H23ClN4O3
Molecular Weight498.97 g/mol
Exact Mass498.15
IUPAC NameN-[(2-chlorophenyl)methyl]-3-(2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl)benzamide
SMILESCC12C(=O)N(c3cccc(C(=O)NCc4ccccc4Cl)c3)C(=O)N1CCc1c2[nH]c2ccccc12
InChIInChI=1S/C28H23ClN4O3/c1-28-24-21(20-10-3-5-12-23(20)31-24)13-14-32(28)27(36)33(26(28)35)19-9-6-8-17(15-19)25(34)30-16-18-7-2-4-11-22(18)29/h2-12,15,31H,13-14,16H2,1H3,(H,30,34)
InChIKeyIPXYPFDICPZUMW-UHFFFAOYSA-N
XLogP4.99
TPSA85.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.97
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-chlorophenyl)methyl]-3-[(2S)-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl]benzamide
CID 6571098
N-heptyl-3-(2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl)benzamide
CID 3312592
(2S)-4-(3-acetylphenyl)-2-methyl-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-3,5-dione
CID 7091081
methyl 3-(2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl)benzoate
CID 3703712
N-cyclopentyl-3-(2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl)benzamide
CID 5156416
4-(2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl)-N-(2-methylpropyl)benzamide
CID 3735540
4-(2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl)benzoic acid
CID 3801996
4-(4-fluorophenyl)-2-methyl-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-3,5-dione
CID 3530714
4-(2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl)-N-(3-propan-2-yloxypropyl)benzamide
CID 3589830
N-(1,3-benzodioxol-5-ylmethyl)-2-(2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl)benzamide
CID 3754889
4-[(2S)-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 6576373
4-(2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl)-N-(4-propan-2-ylphenyl)benzamide
CID 5112316

Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-3-(2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl)benzamide?
The IUPAC name of N-[(2-chlorophenyl)methyl]-3-(2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl)benzamide (CID 3775958) is N-[(2-chlorophenyl)methyl]-3-(2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl)benzamide.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-3-(2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl)benzamide?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-3-(2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl)benzamide is CC12C(=O)N(c3cccc(C(=O)NCc4ccccc4Cl)c3)C(=O)N1CCc1c2[nH]c2ccccc12.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-3-(2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl)benzamide?
The InChIKey is IPXYPFDICPZUMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23ClN4O3/c1-28-24-21(20-10-3-5-12-23(20)31-24)13-14-32(28)27(36)33(26(28)35)19-9-6-8-17(15-19)25(34)30-16-18-7-2-4-11-22(18)29/h2-12,15,31H,13-14,16H2,1H3,(H,30,34).
What are the key properties of N-[(2-chlorophenyl)methyl]-3-(2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl)benzamide?
N-[(2-chlorophenyl)methyl]-3-(2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl)benzamide has a molecular weight of 498.97 g/mol, XLogP of 4.99, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-3-(2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl)benzamide is sourced from PubChem (CID 3775958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).