N-(3-chloro-4-fluorophenyl)-14-methyl-15-oxo-4,8,9,14-tetrazatricyclo[7.6.0.02,7]pentadeca-1,7-diene-4-carboxamide

C19H21ClFN5O2 — CID 145435009

IUPACN-(3-chloro-4-fluorophenyl)-14-methyl-15-oxo-4,8,9,14-tetrazatricyclo[7.6.0.02,7]pentadeca-1,7-diene-4-carboxamide
SMILESCN1CCCCn2nc3c(c2C1=O)CN(C(=O)Nc1ccc(F)c(Cl)c1)CC3
InChIInChI=1S/C19H21ClFN5O2/c1-24-7-2-3-8-26-17(18(24)27)13-11-25(9-6-16(13)23-26)19(28)22-12-4-5-15(21)14(20)10-12/h4-5,10H,2-3,6-9,11H2,1H3,(H,22,28)
InChIKeyKPMWBVWZUZMLHF-UHFFFAOYSA-N
MW405.86 g/mol
LogP3.13
Rot. Bonds1

About N-(3-chloro-4-fluorophenyl)-14-methyl-15-oxo-4,8,9,14-tetrazatricyclo[7.6.0.02,7]pentadeca-1,7-diene-4-carboxamide

N-(3-chloro-4-fluorophenyl)-14-methyl-15-oxo-4,8,9,14-tetrazatricyclo[7.6.0.02,7]pentadeca-1,7-diene-4-carboxamide (PubChem CID 145435009) has the molecular formula C19H21ClFN5O2 and a molecular weight of 405.86 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-14-methyl-15-oxo-4,8,9,14-tetrazatricyclo[7.6.0.02,7]pentadeca-1,7-diene-4-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-14-methyl-15-oxo-4,8,9,14-tetrazatricyclo[7.6.0.02,7]pentadeca-1,7-diene-4-carboxamide
PubChem CID145435009
Molecular FormulaC19H21ClFN5O2
Molecular Weight405.86 g/mol
Exact Mass405.14
IUPAC NameN-(3-chloro-4-fluorophenyl)-14-methyl-15-oxo-4,8,9,14-tetrazatricyclo[7.6.0.02,7]pentadeca-1,7-diene-4-carboxamide
SMILESCN1CCCCn2nc3c(c2C1=O)CN(C(=O)Nc1ccc(F)c(Cl)c1)CC3
InChIInChI=1S/C19H21ClFN5O2/c1-24-7-2-3-8-26-17(18(24)27)13-11-25(9-6-16(13)23-26)19(28)22-12-4-5-15(21)14(20)10-12/h4-5,10H,2-3,6-9,11H2,1H3,(H,22,28)
InChIKeyKPMWBVWZUZMLHF-UHFFFAOYSA-N
XLogP3.13
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.86
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-14-methyl-15-oxo-4,8,9,14-tetrazatricyclo[7.6.0.02,7]pentadeca-1,7-diene-4-carboxamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-14-methyl-15-oxo-4,8,9,14-tetrazatricyclo[7.6.0.02,7]pentadeca-1,7-diene-4-carboxamide (CID 145435009) is N-(3-chloro-4-fluorophenyl)-14-methyl-15-oxo-4,8,9,14-tetrazatricyclo[7.6.0.02,7]pentadeca-1,7-diene-4-carboxamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-14-methyl-15-oxo-4,8,9,14-tetrazatricyclo[7.6.0.02,7]pentadeca-1,7-diene-4-carboxamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-14-methyl-15-oxo-4,8,9,14-tetrazatricyclo[7.6.0.02,7]pentadeca-1,7-diene-4-carboxamide is CN1CCCCn2nc3c(c2C1=O)CN(C(=O)Nc1ccc(F)c(Cl)c1)CC3.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-14-methyl-15-oxo-4,8,9,14-tetrazatricyclo[7.6.0.02,7]pentadeca-1,7-diene-4-carboxamide?
The InChIKey is KPMWBVWZUZMLHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClFN5O2/c1-24-7-2-3-8-26-17(18(24)27)13-11-25(9-6-16(13)23-26)19(28)22-12-4-5-15(21)14(20)10-12/h4-5,10H,2-3,6-9,11H2,1H3,(H,22,28).
What are the key properties of N-(3-chloro-4-fluorophenyl)-14-methyl-15-oxo-4,8,9,14-tetrazatricyclo[7.6.0.02,7]pentadeca-1,7-diene-4-carboxamide?
N-(3-chloro-4-fluorophenyl)-14-methyl-15-oxo-4,8,9,14-tetrazatricyclo[7.6.0.02,7]pentadeca-1,7-diene-4-carboxamide has a molecular weight of 405.86 g/mol, XLogP of 3.13, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-14-methyl-15-oxo-4,8,9,14-tetrazatricyclo[7.6.0.02,7]pentadeca-1,7-diene-4-carboxamide is sourced from PubChem (CID 145435009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).