11-amino-N-(3-chloro-4-fluorophenyl)-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide

C18H20ClFN6O2 — CID 145435112

IUPAC11-amino-N-(3-chloro-4-fluorophenyl)-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
SMILESCN1CC(N)Cn2nc3c(c2C1=O)CN(C(=O)Nc1ccc(F)c(Cl)c1)CC3
InChIInChI=1S/C18H20ClFN6O2/c1-24-7-10(21)8-26-16(17(24)27)12-9-25(5-4-15(12)23-26)18(28)22-11-2-3-14(20)13(19)6-11/h2-3,6,10H,4-5,7-9,21H2,1H3,(H,22,28)
InChIKeyJDOIBAULGVKXNM-UHFFFAOYSA-N
MW406.85 g/mol
LogP1.68
Rot. Bonds1

About 11-amino-N-(3-chloro-4-fluorophenyl)-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide

11-amino-N-(3-chloro-4-fluorophenyl)-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide (PubChem CID 145435112) has the molecular formula C18H20ClFN6O2 and a molecular weight of 406.85 g/mol. Its IUPAC name is 11-amino-N-(3-chloro-4-fluorophenyl)-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide.

Molecular Properties

Compound Name11-amino-N-(3-chloro-4-fluorophenyl)-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
PubChem CID145435112
Molecular FormulaC18H20ClFN6O2
Molecular Weight406.85 g/mol
Exact Mass406.13
IUPAC Name11-amino-N-(3-chloro-4-fluorophenyl)-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
SMILESCN1CC(N)Cn2nc3c(c2C1=O)CN(C(=O)Nc1ccc(F)c(Cl)c1)CC3
InChIInChI=1S/C18H20ClFN6O2/c1-24-7-10(21)8-26-16(17(24)27)12-9-25(5-4-15(12)23-26)18(28)22-11-2-3-14(20)13(19)6-11/h2-3,6,10H,4-5,7-9,21H2,1H3,(H,22,28)
InChIKeyJDOIBAULGVKXNM-UHFFFAOYSA-N
XLogP1.68
TPSA96.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.85
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N5-(3-chlorophenyl)-N3-methoxy-N3-methyl-1,4,6,7-tetrahydropyrazolo [4,3-c]pyridine-3,5-dicarboxamide
CID 121435429
N5-(3-chlorophenyl)-N3-ethyl-N3-methoxy-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3,5-dicarboxamide
CID 121437168
N5-(3-chlorophenyl)-N3-isopropoxy-N3-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3,5-dicarboxamide
CID 121437175
N5-(3-chlorophenyl)-N3-isopropyl-N3-methoxy-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3,5-dicarboxamide
CID 121437183
5-N-(3-chlorophenyl)-3-N-methyl-3-N-propoxy-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3,5-dicarboxamide
CID 121445216
5-N-(3-chlorophenyl)-3-N-ethoxy-3-N-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3,5-dicarboxamide
CID 121445217
(5R)-N-(3-cyano-4-fluorophenyl)-5,13-dimethyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 141725214
(11S)-N-(3-chloro-4-fluorophenyl)-11-(hydroxymethyl)-13-methyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 141725387
(11R)-N-(3-chloro-4-fluorophenyl)-11-(hydroxymethyl)-13-methyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 141725414
(5S,11S)-N-(3-chloro-4-fluorophenyl)-11-(hydroxymethyl)-5,13-dimethyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 145434501
N-(3-chloro-4-fluorophenyl)-11-(hydroxymethyl)-13-methyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 145434651
(5R,11R)-N-(3-chloro-4-fluorophenyl)-11-(hydroxymethyl)-5,13-dimethyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 145434725

Frequently Asked Questions

What is the IUPAC name of 11-amino-N-(3-chloro-4-fluorophenyl)-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide?
The IUPAC name of 11-amino-N-(3-chloro-4-fluorophenyl)-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide (CID 145435112) is 11-amino-N-(3-chloro-4-fluorophenyl)-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide.
What is the SMILES notation for 11-amino-N-(3-chloro-4-fluorophenyl)-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide?
The canonical SMILES for 11-amino-N-(3-chloro-4-fluorophenyl)-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide is CN1CC(N)Cn2nc3c(c2C1=O)CN(C(=O)Nc1ccc(F)c(Cl)c1)CC3.
What is the InChIKey of 11-amino-N-(3-chloro-4-fluorophenyl)-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide?
The InChIKey is JDOIBAULGVKXNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClFN6O2/c1-24-7-10(21)8-26-16(17(24)27)12-9-25(5-4-15(12)23-26)18(28)22-11-2-3-14(20)13(19)6-11/h2-3,6,10H,4-5,7-9,21H2,1H3,(H,22,28).
What are the key properties of 11-amino-N-(3-chloro-4-fluorophenyl)-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide?
11-amino-N-(3-chloro-4-fluorophenyl)-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide has a molecular weight of 406.85 g/mol, XLogP of 1.68, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-amino-N-(3-chloro-4-fluorophenyl)-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide is sourced from PubChem (CID 145435112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).