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

C19H21ClFN5O3 — CID 145435023

IUPACN-(3-chloro-4-fluorophenyl)-11-(hydroxymethyl)-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
SMILESCN1CC(CO)Cn2nc3c(c2C1=O)CN(C(=O)Nc1ccc(F)c(Cl)c1)CC3
InChIInChI=1S/C19H21ClFN5O3/c1-24-7-11(10-27)8-26-17(18(24)28)13-9-25(5-4-16(13)23-26)19(29)22-12-2-3-15(21)14(20)6-12/h2-3,6,11,27H,4-5,7-10H2,1H3,(H,22,29)
InChIKeyHMQZBRIXVQIBLQ-UHFFFAOYSA-N
MW421.86 g/mol
LogP1.96
Rot. Bonds2

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

N-(3-chloro-4-fluorophenyl)-11-(hydroxymethyl)-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide (PubChem CID 145435023) has the molecular formula C19H21ClFN5O3 and a molecular weight of 421.86 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-11-(hydroxymethyl)-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-11-(hydroxymethyl)-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
PubChem CID145435023
Molecular FormulaC19H21ClFN5O3
Molecular Weight421.86 g/mol
Exact Mass421.13
IUPAC NameN-(3-chloro-4-fluorophenyl)-11-(hydroxymethyl)-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
SMILESCN1CC(CO)Cn2nc3c(c2C1=O)CN(C(=O)Nc1ccc(F)c(Cl)c1)CC3
InChIInChI=1S/C19H21ClFN5O3/c1-24-7-11(10-27)8-26-17(18(24)28)13-9-25(5-4-16(13)23-26)19(29)22-12-2-3-15(21)14(20)6-12/h2-3,6,11,27H,4-5,7-10H2,1H3,(H,22,29)
InChIKeyHMQZBRIXVQIBLQ-UHFFFAOYSA-N
XLogP1.96
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.86
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-11-(hydroxymethyl)-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-11-(hydroxymethyl)-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide (CID 145435023) is N-(3-chloro-4-fluorophenyl)-11-(hydroxymethyl)-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 N-(3-chloro-4-fluorophenyl)-11-(hydroxymethyl)-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-11-(hydroxymethyl)-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide is CN1CC(CO)Cn2nc3c(c2C1=O)CN(C(=O)Nc1ccc(F)c(Cl)c1)CC3.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-11-(hydroxymethyl)-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide?
The InChIKey is HMQZBRIXVQIBLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClFN5O3/c1-24-7-11(10-27)8-26-17(18(24)28)13-9-25(5-4-16(13)23-26)19(29)22-12-2-3-15(21)14(20)6-12/h2-3,6,11,27H,4-5,7-10H2,1H3,(H,22,29).
What are the key properties of N-(3-chloro-4-fluorophenyl)-11-(hydroxymethyl)-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide?
N-(3-chloro-4-fluorophenyl)-11-(hydroxymethyl)-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 421.86 g/mol, XLogP of 1.96, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-11-(hydroxymethyl)-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 145435023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).