N-(3-chloro-4-fluorophenyl)-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.4.0.03,7]trideca-3(7),5,8-trien-4-yl)acetamide

C19H18ClFN4O2 — CID 91908673

IUPACN-(3-chloro-4-fluorophenyl)-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.4.0.03,7]trideca-3(7),5,8-trien-4-yl)acetamide
SMILESCc1cc2nc3n(c(=O)c2n1CC(=O)Nc1ccc(F)c(Cl)c1)CCCC3
InChIInChI=1S/C19H18ClFN4O2/c1-11-8-15-18(19(27)24-7-3-2-4-16(24)23-15)25(11)10-17(26)22-12-5-6-14(21)13(20)9-12/h5-6,8-9H,2-4,7,10H2,1H3,(H,22,26)
InChIKeyDPPCWFVBEYGDFC-UHFFFAOYSA-N
MW388.83 g/mol
LogP3.27
Rot. Bonds3

About N-(3-chloro-4-fluorophenyl)-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.4.0.03,7]trideca-3(7),5,8-trien-4-yl)acetamide

N-(3-chloro-4-fluorophenyl)-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.4.0.03,7]trideca-3(7),5,8-trien-4-yl)acetamide (PubChem CID 91908673) has the molecular formula C19H18ClFN4O2 and a molecular weight of 388.83 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.4.0.03,7]trideca-3(7),5,8-trien-4-yl)acetamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.4.0.03,7]trideca-3(7),5,8-trien-4-yl)acetamide
PubChem CID91908673
Molecular FormulaC19H18ClFN4O2
Molecular Weight388.83 g/mol
Exact Mass388.11
IUPAC NameN-(3-chloro-4-fluorophenyl)-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.4.0.03,7]trideca-3(7),5,8-trien-4-yl)acetamide
SMILESCc1cc2nc3n(c(=O)c2n1CC(=O)Nc1ccc(F)c(Cl)c1)CCCC3
InChIInChI=1S/C19H18ClFN4O2/c1-11-8-15-18(19(27)24-7-3-2-4-16(24)23-15)25(11)10-17(26)22-12-5-6-14(21)13(20)9-12/h5-6,8-9H,2-4,7,10H2,1H3,(H,22,26)
InChIKeyDPPCWFVBEYGDFC-UHFFFAOYSA-N
XLogP3.27
TPSA68.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.83
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-[(3R)-3-amino-3-methylpiperidin-1-yl]-5-[(2-chloro-5-fluorophenyl)methyl]-3-methylpyrrolo[3,2-d]pyrimidin-4-one;hydrochloride
CID 52949741
N-(4-chloro-2-fluorophenyl)-2-(2-methyl-11-oxo-5,6,7,8,9,11-hexahydro-1H-pyrrolo[3',2':4,5]pyrimido[1,2-a]azepin-1-yl)acetamide
CID 91908735
N-(4-fluorobenzyl)-2-(2-methyl-11-oxo-5,6,7,8,9,11-hexahydro-1H-pyrrolo[3',2':4,5]pyrimido[1,2-a]azepin-1-yl)acetamide
CID 91908748
2-(2-Methyl-10-oxo-5,7,8,10-tetrahydropyrido[1,2-A]pyrrolo[3,2-D]pyrimidin-1(6H)-YL)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 91908653
N-(4-Chloro-2-fluorophenyl)-2-(2-methyl-10-oxo-5,7,8,10-tetrahydropyrido[1,2-A]pyrrolo[3,2-D]pyrimidin-1(6H)-YL)acetamide
CID 91908671
2-{5,6-Dimethyl-2,4-dioxo-3-phenyl-1H,2H,3H,4H,5H-pyrrolo[3,2-D]pyrimidin-1-YL}-N-(2-fluorophenyl)acetamide
CID 91917002
N-(3-chloro-4-methylphenyl)-2-(2-methyl-11-oxo-5,6,7,8,9,11-hexahydro-1H-pyrrolo[3',2':4,5]pyrimido[1,2-a]azepin-1-yl)acetamide
CID 91908711
N-(3-chloro-4-fluorophenyl)-1-methyl-4-oxo-1,4-dihydropyrido[1,2-a]pyrrolo[2,3-d]pyrimidine-2-carboxamide
CID 1941673
N-[4-(3-chloro-4-fluorophenyl)-3-oxo-3,4-dihydropyrazin-2-yl]pyridine-2-carboxamide
CID 53118352
N-(4-Fluorophenyl)-2-(2-methyl-9-oxo-5,6,7,9-tetrahydro-1H-dipyrrolo[1,2-A:3',2'-D]pyrimidin-1-YL)acetamide
CID 91908634
N-(2,4-difluorophenyl)-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),5,8-trien-4-yl)acetamide
CID 91908640
N-(4-Chloro-2-fluorophenyl)-2-(2-methyl-9-oxo-5,6,7,9-tetrahydro-1H-dipyrrolo[1,2-A:3',2'-D]pyrimidin-1-YL)acetamide
CID 91908641

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.4.0.03,7]trideca-3(7),5,8-trien-4-yl)acetamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.4.0.03,7]trideca-3(7),5,8-trien-4-yl)acetamide (CID 91908673) is N-(3-chloro-4-fluorophenyl)-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.4.0.03,7]trideca-3(7),5,8-trien-4-yl)acetamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.4.0.03,7]trideca-3(7),5,8-trien-4-yl)acetamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.4.0.03,7]trideca-3(7),5,8-trien-4-yl)acetamide is Cc1cc2nc3n(c(=O)c2n1CC(=O)Nc1ccc(F)c(Cl)c1)CCCC3.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.4.0.03,7]trideca-3(7),5,8-trien-4-yl)acetamide?
The InChIKey is DPPCWFVBEYGDFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClFN4O2/c1-11-8-15-18(19(27)24-7-3-2-4-16(24)23-15)25(11)10-17(26)22-12-5-6-14(21)13(20)9-12/h5-6,8-9H,2-4,7,10H2,1H3,(H,22,26).
What are the key properties of N-(3-chloro-4-fluorophenyl)-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.4.0.03,7]trideca-3(7),5,8-trien-4-yl)acetamide?
N-(3-chloro-4-fluorophenyl)-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.4.0.03,7]trideca-3(7),5,8-trien-4-yl)acetamide has a molecular weight of 388.83 g/mol, XLogP of 3.27, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.4.0.03,7]trideca-3(7),5,8-trien-4-yl)acetamide is sourced from PubChem (CID 91908673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).